N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

C16H19N5O2S — CID 127931837

IUPACN-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1nccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)n1
InChIInChI=1S/C16H19N5O2S/c1-12-17-5-3-14(18-12)19-16(23)21-7-2-6-20(8-9-21)15(22)13-4-10-24-11-13/h3-5,10-11H,2,6-9H2,1H3,(H,17,18,19,23)
InChIKeyWPAOHTUNRNLMII-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.23
Rot. Bonds2

About N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 127931837) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID127931837
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1nccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)n1
InChIInChI=1S/C16H19N5O2S/c1-12-17-5-3-14(18-12)19-16(23)21-7-2-6-20(8-9-21)15(22)13-4-10-24-11-13/h3-5,10-11H,2,6-9H2,1H3,(H,17,18,19,23)
InChIKeyWPAOHTUNRNLMII-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 87035062
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122350293
1-[(2-methylpyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089896
N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 119048910
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122341007
[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 137338139
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 127931837) is N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is Cc1nccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)n1.
What is the InChIKey of N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is WPAOHTUNRNLMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-12-17-5-3-14(18-12)19-16(23)21-7-2-6-20(8-9-21)15(22)13-4-10-24-11-13/h3-5,10-11H,2,6-9H2,1H3,(H,17,18,19,23).
What are the key properties of N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 345.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpyrimidin-4-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 127931837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).