4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

C46H55N9O6S2 — CID 158631629

IUPAC4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc(CCC(C)C(=O)O)cs2)c(C(=O)C2CCCC2)c1.O=C(Nc1nc(-c2ccccc2)ns1)Nc1ccc(N2CCOCC2)cc1N1CCCCC1
InChIInChI=1S/C24H28N6O2S.C22H27N3O4S/c31-23(27-24-26-22(28-33-24)18-7-3-1-4-8-18)25-20-10-9-19(29-13-15-32-16-14-29)17-21(20)30-11-5-2-6-12-30;1-13-7-10-18(17(11-13)19(26)15-5-3-4-6-15)24-21(29)25-22-23-16(12-30-22)9-8-14(2)20(27)28/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,25,26,27,28,31);7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,27,28)(H2,23,24,25,29)
InChIKeyHZGPENQPBQNJIZ-UHFFFAOYSA-N
MW894.14 g/mol
LogP9.80
Rot. Bonds13

About 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 158631629) has the molecular formula C46H55N9O6S2 and a molecular weight of 894.14 g/mol. Its IUPAC name is 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID158631629
Molecular FormulaC46H55N9O6S2
Molecular Weight894.14 g/mol
Exact Mass893.37
IUPAC Name4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc(CCC(C)C(=O)O)cs2)c(C(=O)C2CCCC2)c1.O=C(Nc1nc(-c2ccccc2)ns1)Nc1ccc(N2CCOCC2)cc1N1CCCCC1
InChIInChI=1S/C24H28N6O2S.C22H27N3O4S/c31-23(27-24-26-22(28-33-24)18-7-3-1-4-8-18)25-20-10-9-19(29-13-15-32-16-14-29)17-21(20)30-11-5-2-6-12-30;1-13-7-10-18(17(11-13)19(26)15-5-3-4-6-15)24-21(29)25-22-23-16(12-30-22)9-8-14(2)20(27)28/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,25,26,27,28,31);7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,27,28)(H2,23,24,25,29)
InChIKeyHZGPENQPBQNJIZ-UHFFFAOYSA-N
XLogP9.80
TPSA191.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.14
LogP ≤ 59.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea with MolForge

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Related Compounds

2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 66999260
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
CID 147791967
CID 147791967
methyl 2-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]ethylamino]acetate
CID 59732809
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethyl]-1,3-thiazol-2-yl]urea
CID 88966550
1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
CID 66999461
1-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]urea;1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]urea;1-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea;1-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;1-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea;1-[2-(2-methoxybenzoyl)-4-morpholin-4-ylphenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(1,2,4-thiadiazol-5-yl)urea
CID 173076049
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
1-(5-chloro-1,3-thiazol-2-yl)-3-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
CID 87230188
[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methylazanium
CID 59732985
tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 59732767
chloromethane;2-[[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]-ethylamino]ethyl-methylazanium
CID 142846291

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 158631629) is 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is Cc1ccc(NC(=O)Nc2nc(CCC(C)C(=O)O)cs2)c(C(=O)C2CCCC2)c1.O=C(Nc1nc(-c2ccccc2)ns1)Nc1ccc(N2CCOCC2)cc1N1CCCCC1.
What is the InChIKey of 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is HZGPENQPBQNJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S.C22H27N3O4S/c31-23(27-24-26-22(28-33-24)18-7-3-1-4-8-18)25-20-10-9-19(29-13-15-32-16-14-29)17-21(20)30-11-5-2-6-12-30;1-13-7-10-18(17(11-13)19(26)15-5-3-4-6-15)24-21(29)25-22-23-16(12-30-22)9-8-14(2)20(27)28/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,25,26,27,28,31);7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,27,28)(H2,23,24,25,29).
What are the key properties of 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 894.14 g/mol, XLogP of 9.80, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 158631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).