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

C25H32N6O3S — CID 92883708

IUPAC(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NCC)C4)sc3c2=O)cc1
InChIInChI=1S/C25H32N6O3S/c1-3-5-7-17-9-11-19(12-10-17)28-20(32)15-31-16-27-22-21(24(31)34)35-25(29-22)30-13-6-8-18(14-30)23(33)26-4-2/h9-12,16,18H,3-8,13-15H2,1-2H3,(H,26,33)(H,28,32)/t18-/m0/s1
InChIKeyITUZTQCZFMUISV-SFHVURJKSA-N
MW496.64 g/mol
LogP3.19
Rot. Bonds9

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

(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 92883708) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID92883708
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NCC)C4)sc3c2=O)cc1
InChIInChI=1S/C25H32N6O3S/c1-3-5-7-17-9-11-19(12-10-17)28-20(32)15-31-16-27-22-21(24(31)34)35-25(29-22)30-13-6-8-18(14-30)23(33)26-4-2/h9-12,16,18H,3-8,13-15H2,1-2H3,(H,26,33)(H,28,32)/t18-/m0/s1
InChIKeyITUZTQCZFMUISV-SFHVURJKSA-N
XLogP3.19
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883763
1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 46391274
(3R)-N-ethyl-1-[6-[2-(4-methoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883653
(3R)-1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883649
(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883558
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883726
(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883727
(3S)-N-ethyl-1-[6-[2-(3-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883674
(3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 95182141
(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95182158
1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391148
N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391200

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (CID 92883708) is (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is CCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NCC)C4)sc3c2=O)cc1.
What is the InChIKey of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is ITUZTQCZFMUISV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-5-7-17-9-11-19(12-10-17)28-20(32)15-31-16-27-22-21(24(31)34)35-25(29-22)30-13-6-8-18(14-30)23(33)26-4-2/h9-12,16,18H,3-8,13-15H2,1-2H3,(H,26,33)(H,28,32)/t18-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 92883708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).