2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

C25H27N5O6S2 — CID 87229881

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H27N5O6S2/c1-30(2)16-10-11-18(17(13-16)22(33)15-7-3-4-8-15)27-24(34)29-25-28-19(14-21(31)32)23(37-25)38(35,36)20-9-5-6-12-26-20/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,31,32)(H2,27,28,29,34)
InChIKeyXQWYUKFOBPTLAQ-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.08
Rot. Bonds9

About 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229881) has the molecular formula C25H27N5O6S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229881
Molecular FormulaC25H27N5O6S2
Molecular Weight557.65 g/mol
Exact Mass557.14
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H27N5O6S2/c1-30(2)16-10-11-18(17(13-16)22(33)15-7-3-4-8-15)27-24(34)29-25-28-19(14-21(31)32)23(37-25)38(35,36)20-9-5-6-12-26-20/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,31,32)(H2,27,28,29,34)
InChIKeyXQWYUKFOBPTLAQ-UHFFFAOYSA-N
XLogP4.08
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87229881) is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is CN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3ccccn3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XQWYUKFOBPTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6S2/c1-30(2)16-10-11-18(17(13-16)22(33)15-7-3-4-8-15)27-24(34)29-25-28-19(14-21(31)32)23(37-25)38(35,36)20-9-5-6-12-26-20/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,31,32)(H2,27,28,29,34).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 557.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).