1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea

C40H51N11O5S2 — CID 159575892

IUPAC1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CCN=C(N)N)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCNC(N)=O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H26N6O2S.C20H25N5O3S/c1-12-6-7-16(15(10-12)17(27)13-4-2-3-5-13)25-19(28)26-20-24-11-14(29-20)8-9-23-18(21)22;1-12-6-7-16(15(10-12)17(26)13-4-2-3-5-13)24-19(28)25-20-23-11-14(29-20)8-9-22-18(21)27/h6-7,10-11,13H,2-5,8-9H2,1H3,(H4,21,22,23)(H2,24,25,26,28);6-7,10-11,13H,2-5,8-9H2,1H3,(H3,21,22,27)(H2,23,24,25,28)
InChIKeyMIKBMFZNGVIYBO-UHFFFAOYSA-N
MW830.05 g/mol
LogP6.96
Rot. Bonds14

About 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea

1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 159575892) has the molecular formula C40H51N11O5S2 and a molecular weight of 830.05 g/mol. Its IUPAC name is 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID159575892
Molecular FormulaC40H51N11O5S2
Molecular Weight830.05 g/mol
Exact Mass829.35
IUPAC Name1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CCN=C(N)N)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCNC(N)=O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H26N6O2S.C20H25N5O3S/c1-12-6-7-16(15(10-12)17(27)13-4-2-3-5-13)25-19(28)26-20-24-11-14(29-20)8-9-23-18(21)22;1-12-6-7-16(15(10-12)17(26)13-4-2-3-5-13)24-19(28)25-20-23-11-14(29-20)8-9-22-18(21)27/h6-7,10-11,13H,2-5,8-9H2,1H3,(H4,21,22,23)(H2,24,25,26,28);6-7,10-11,13H,2-5,8-9H2,1H3,(H3,21,22,27)(H2,23,24,25,28)
InChIKeyMIKBMFZNGVIYBO-UHFFFAOYSA-N
XLogP6.96
TPSA261.70 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 56.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]ethylsulfanyl]imidazole-4-carboxylic acid
CID 172747914
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 87231191
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea (CID 159575892) is 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(CCN=C(N)N)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCNC(N)=O)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is MIKBMFZNGVIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S.C20H25N5O3S/c1-12-6-7-16(15(10-12)17(27)13-4-2-3-5-13)25-19(28)26-20-24-11-14(29-20)8-9-23-18(21)22;1-12-6-7-16(15(10-12)17(26)13-4-2-3-5-13)24-19(28)25-20-23-11-14(29-20)8-9-22-18(21)27/h6-7,10-11,13H,2-5,8-9H2,1H3,(H4,21,22,23)(H2,24,25,26,28);6-7,10-11,13H,2-5,8-9H2,1H3,(H3,21,22,27)(H2,23,24,25,28).
What are the key properties of 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea?
1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 830.05 g/mol, XLogP of 6.96, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 159575892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).