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

C21H30N6O3S — CID 46391234

IUPAC1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1
InChIInChI=1S/C21H30N6O3S/c1-2-22-19(29)14-7-6-10-26(11-14)21-25-18-17(31-21)20(30)27(13-23-18)12-16(28)24-15-8-4-3-5-9-15/h13-15H,2-12H2,1H3,(H,22,29)(H,24,28)
InChIKeyMAAIEXZTIDXKBW-UHFFFAOYSA-N
MW446.58 g/mol
LogP1.65
Rot. Bonds6

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

1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 46391234) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID46391234
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1
InChIInChI=1S/C21H30N6O3S/c1-2-22-19(29)14-7-6-10-26(11-14)21-25-18-17(31-21)20(30)27(13-23-18)12-16(28)24-15-8-4-3-5-9-15/h13-15H,2-12H2,1H3,(H,22,29)(H,24,28)
InChIKeyMAAIEXZTIDXKBW-UHFFFAOYSA-N
XLogP1.65
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (CID 46391234) is 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is CCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NC4CCCCC4)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is MAAIEXZTIDXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-2-22-19(29)14-7-6-10-26(11-14)21-25-18-17(31-21)20(30)27(13-23-18)12-16(28)24-15-8-4-3-5-9-15/h13-15H,2-12H2,1H3,(H,22,29)(H,24,28).
What are the key properties of 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(cyclohexylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 46391234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).