N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H27N5O3S — CID 42347014

IUPACN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cc2ncccn2n1
InChIInChI=1S/C26H27N5O3S/c32-25-23(7-1-2-10-28-25)30(26(33)22-16-24-27-11-4-12-31(24)29-22)17-20-5-3-6-21(15-20)34-13-8-19-9-14-35-18-19/h3-6,9,11-12,14-16,18,23H,1-2,7-8,10,13,17H2,(H,28,32)/t23-/m0/s1
InChIKeyRNUJWZIQPOWFRE-QHCPKHFHSA-N
MW489.60 g/mol
LogP3.72
Rot. Bonds8

About N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 42347014) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID42347014
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cc2ncccn2n1
InChIInChI=1S/C26H27N5O3S/c32-25-23(7-1-2-10-28-25)30(26(33)22-16-24-27-11-4-12-31(24)29-22)17-20-5-3-6-21(15-20)34-13-8-19-9-14-35-18-19/h3-6,9,11-12,14-16,18,23H,1-2,7-8,10,13,17H2,(H,28,32)/t23-/m0/s1
InChIKeyRNUJWZIQPOWFRE-QHCPKHFHSA-N
XLogP3.72
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 42439205
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 42210590
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
3-cyclopentyl-N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 42707007
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)octanamide
CID 42707005
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42448796
2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91247038

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 42347014) is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cc2ncccn2n1.
What is the InChIKey of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RNUJWZIQPOWFRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O3S/c32-25-23(7-1-2-10-28-25)30(26(33)22-16-24-27-11-4-12-31(24)29-22)17-20-5-3-6-21(15-20)34-13-8-19-9-14-35-18-19/h3-6,9,11-12,14-16,18,23H,1-2,7-8,10,13,17H2,(H,28,32)/t23-/m0/s1.
What are the key properties of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 42347014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).