(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide

C21H28N6O3S — CID 92883952

IUPAC(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)NC1CCCC1
InChIInChI=1S/C21H28N6O3S/c28-16(23-14-5-1-2-6-14)11-27-12-22-18-17(20(27)30)31-21(25-18)26-9-3-4-13(10-26)19(29)24-15-7-8-15/h12-15H,1-11H2,(H,23,28)(H,24,29)/t13-/m0/s1
InChIKeyPZFDMJYHJFGFCB-ZDUSSCGKSA-N
MW444.56 g/mol
LogP1.41
Rot. Bonds6

About (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide

(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 92883952) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID92883952
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)NC1CCCC1
InChIInChI=1S/C21H28N6O3S/c28-16(23-14-5-1-2-6-14)11-27-12-22-18-17(20(27)30)31-21(25-18)26-9-3-4-13(10-26)19(29)24-15-7-8-15/h12-15H,1-11H2,(H,23,28)(H,24,29)/t13-/m0/s1
InChIKeyPZFDMJYHJFGFCB-ZDUSSCGKSA-N
XLogP1.41
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
(3S)-N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883964
N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 110278235
N-cyclopropyl-1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391379
(3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883908
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883923
N-cyclopropyl-1-[6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 51364176
(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93046448
(3R)-1-[6-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883595
1-[6-[2-(butan-2-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391238
N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 110278241
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883816

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide (CID 92883952) is (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide is O=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)NC1CCCC1.
What is the InChIKey of (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is PZFDMJYHJFGFCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N6O3S/c28-16(23-14-5-1-2-6-14)11-27-12-22-18-17(20(27)30)31-21(25-18)26-9-3-4-13(10-26)19(29)24-15-7-8-15/h12-15H,1-11H2,(H,23,28)(H,24,29)/t13-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 92883952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).