N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide

C19H21N5O3S — CID 135951962

IUPACN-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3nc4nc[nH]c(=O)c4s3)C2)cc1
InChIInChI=1S/C19H21N5O3S/c1-27-14-6-4-12(5-7-14)9-20-17(25)13-3-2-8-24(10-13)19-23-16-15(28-19)18(26)22-11-21-16/h4-7,11,13H,2-3,8-10H2,1H3,(H,20,25)(H,21,22,26)
InChIKeyKGJAKVUJCVAHSQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.92
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide

N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 135951962) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID135951962
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3nc4nc[nH]c(=O)c4s3)C2)cc1
InChIInChI=1S/C19H21N5O3S/c1-27-14-6-4-12(5-7-14)9-20-17(25)13-3-2-8-24(10-13)19-23-16-15(28-19)18(26)22-11-21-16/h4-7,11,13H,2-3,8-10H2,1H3,(H,20,25)(H,21,22,26)
InChIKeyKGJAKVUJCVAHSQ-UHFFFAOYSA-N
XLogP1.92
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide (CID 135951962) is N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide is COc1ccc(CNC(=O)C2CCCN(c3nc4nc[nH]c(=O)c4s3)C2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is KGJAKVUJCVAHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-27-14-6-4-12(5-7-14)9-20-17(25)13-3-2-8-24(10-13)19-23-16-15(28-19)18(26)22-11-21-16/h4-7,11,13H,2-3,8-10H2,1H3,(H,20,25)(H,21,22,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 135951962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).