2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid

C22H21N5O4S2 — CID 87229879

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1Sc1ccccn1
InChIInChI=1S/C22H21N5O4S2/c28-18(29)12-16-20(32-17-7-3-4-9-24-17)33-22(26-16)27-21(31)25-14-8-10-23-15(11-14)19(30)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,28,29)(H2,23,25,26,27,31)
InChIKeyHHXQZSAJTKMCEF-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229879) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229879
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1Sc1ccccn1
InChIInChI=1S/C22H21N5O4S2/c28-18(29)12-16-20(32-17-7-3-4-9-24-17)33-22(26-16)27-21(31)25-14-8-10-23-15(11-14)19(30)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,28,29)(H2,23,25,26,27,31)
InChIKeyHHXQZSAJTKMCEF-UHFFFAOYSA-N
XLogP4.73
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87229879) is 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1Sc1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HHXQZSAJTKMCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c28-18(29)12-16-20(32-17-7-3-4-9-24-17)33-22(26-16)27-21(31)25-14-8-10-23-15(11-14)19(30)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,28,29)(H2,23,25,26,27,31).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).