2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide

C18H22ClN7O2S — CID 58440846

IUPAC2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide
SMILESCNC(=O)Nc1nc2c(s1)CN(c1cc(C(=O)NC3CCCC3)nc(Cl)n1)CC2
InChIInChI=1S/C18H22ClN7O2S/c1-20-17(28)25-18-23-11-6-7-26(9-13(11)29-18)14-8-12(22-16(19)24-14)15(27)21-10-4-2-3-5-10/h8,10H,2-7,9H2,1H3,(H,21,27)(H2,20,23,25,28)
InChIKeyZSPNDUGDOVFYNK-UHFFFAOYSA-N
MW435.94 g/mol
LogP2.57
Rot. Bonds4

About 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide

2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide (PubChem CID 58440846) has the molecular formula C18H22ClN7O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide
PubChem CID58440846
Molecular FormulaC18H22ClN7O2S
Molecular Weight435.94 g/mol
Exact Mass435.12
IUPAC Name2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide
SMILESCNC(=O)Nc1nc2c(s1)CN(c1cc(C(=O)NC3CCCC3)nc(Cl)n1)CC2
InChIInChI=1S/C18H22ClN7O2S/c1-20-17(28)25-18-23-11-6-7-26(9-13(11)29-18)14-8-12(22-16(19)24-14)15(27)21-10-4-2-3-5-10/h8,10H,2-7,9H2,1H3,(H,21,27)(H2,20,23,25,28)
InChIKeyZSPNDUGDOVFYNK-UHFFFAOYSA-N
XLogP2.57
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide (CID 58440846) is 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide is CNC(=O)Nc1nc2c(s1)CN(c1cc(C(=O)NC3CCCC3)nc(Cl)n1)CC2.
What is the InChIKey of 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?
The InChIKey is ZSPNDUGDOVFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2S/c1-20-17(28)25-18-23-11-6-7-26(9-13(11)29-18)14-8-12(22-16(19)24-14)15(27)21-10-4-2-3-5-10/h8,10H,2-7,9H2,1H3,(H,21,27)(H2,20,23,25,28).
What are the key properties of 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?
2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide has a molecular weight of 435.94 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopentyl-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58440846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).