2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

C41H50N8O11S4 — CID 158698943

IUPAC2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.CS(=O)(=O)c1cnc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)s1
InChIInChI=1S/C21H26N4O5S2.C20H24N4O6S2/c1-32(28,29)18-13-22-21(31-18)24-20(27)23-17-7-6-15(25-8-10-30-11-9-25)12-16(17)19(26)14-4-2-3-5-14;1-24(2)12-8-9-14(13(10-12)16(25)11-6-4-5-7-11)21-19(28)23-20-22-15(17(26)27)18(31-20)32(3,29)30/h6-7,12-14H,2-5,8-11H2,1H3,(H2,22,23,24,27);8-11H,4-7H2,1-3H3,(H,26,27)(H2,21,22,23,28)
InChIKeyIHHFEVAGYCPFSV-UHFFFAOYSA-N
MW959.16 g/mol
LogP6.73
Rot. Bonds13

About 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (PubChem CID 158698943) has the molecular formula C41H50N8O11S4 and a molecular weight of 959.16 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
PubChem CID158698943
Molecular FormulaC41H50N8O11S4
Molecular Weight959.16 g/mol
Exact Mass958.25
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.CS(=O)(=O)c1cnc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)s1
InChIInChI=1S/C21H26N4O5S2.C20H24N4O6S2/c1-32(28,29)18-13-22-21(31-18)24-20(27)23-17-7-6-15(25-8-10-30-11-9-25)12-16(17)19(26)14-4-2-3-5-14;1-24(2)12-8-9-14(13(10-12)16(25)11-6-4-5-7-11)21-19(28)23-20-22-15(17(26)27)18(31-20)32(3,29)30/h6-7,12-14H,2-5,8-11H2,1H3,(H2,22,23,24,27);8-11H,4-7H2,1-3H3,(H,26,27)(H2,21,22,23,28)
InChIKeyIHHFEVAGYCPFSV-UHFFFAOYSA-N
XLogP6.73
TPSA263.47 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (CID 158698943) is 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is CN(C)c1ccc(NC(=O)Nc2nc(C(=O)O)c(S(C)(=O)=O)s2)c(C(=O)C2CCCC2)c1.CS(=O)(=O)c1cnc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)s1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The InChIKey is IHHFEVAGYCPFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2.C20H24N4O6S2/c1-32(28,29)18-13-22-21(31-18)24-20(27)23-17-7-6-15(25-8-10-30-11-9-25)12-16(17)19(26)14-4-2-3-5-14;1-24(2)12-8-9-14(13(10-12)16(25)11-6-4-5-7-11)21-19(28)23-20-22-15(17(26)27)18(31-20)32(3,29)30/h6-7,12-14H,2-5,8-11H2,1H3,(H2,22,23,24,27);8-11H,4-7H2,1-3H3,(H,26,27)(H2,21,22,23,28).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea has a molecular weight of 959.16 g/mol, XLogP of 6.73, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 158698943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).