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

C19H26N6O3S — CID 46391180

IUPAC1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCC4)c(=O)c3s2)C1
InChIInChI=1S/C19H26N6O3S/c1-20-17(27)12-5-4-8-24(9-12)19-23-16-15(29-19)18(28)25(11-21-16)10-14(26)22-13-6-2-3-7-13/h11-13H,2-10H2,1H3,(H,20,27)(H,22,26)
InChIKeyCSLPWHFYWQBFCB-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.87
Rot. Bonds5

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

1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 46391180) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID46391180
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCC4)c(=O)c3s2)C1
InChIInChI=1S/C19H26N6O3S/c1-20-17(27)12-5-4-8-24(9-12)19-23-16-15(29-19)18(28)25(11-21-16)10-14(26)22-13-6-2-3-7-13/h11-13H,2-10H2,1H3,(H,20,27)(H,22,26)
InChIKeyCSLPWHFYWQBFCB-UHFFFAOYSA-N
XLogP0.87
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (CID 46391180) is 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCC4)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is CSLPWHFYWQBFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-20-17(27)12-5-4-8-24(9-12)19-23-16-15(29-19)18(28)25(11-21-16)10-14(26)22-13-6-2-3-7-13/h11-13H,2-10H2,1H3,(H,20,27)(H,22,26).
What are the key properties of 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46391180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).