4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

C16H21N5O2S — CID 138378141

IUPAC4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCn1nccc1C(=O)N1CCCN(C(=O)NCc2cccs2)CC1
InChIInChI=1S/C16H21N5O2S/c1-19-14(5-6-18-19)15(22)20-7-3-8-21(10-9-20)16(23)17-12-13-4-2-11-24-13/h2,4-6,11H,3,7-10,12H2,1H3,(H,17,23)
InChIKeyGMOAPMRDMUPWKR-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.54
Rot. Bonds3

About 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 138378141) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID138378141
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCn1nccc1C(=O)N1CCCN(C(=O)NCc2cccs2)CC1
InChIInChI=1S/C16H21N5O2S/c1-19-14(5-6-18-19)15(22)20-7-3-8-21(10-9-20)16(23)17-12-13-4-2-11-24-13/h2,4-6,11H,3,7-10,12H2,1H3,(H,17,23)
InChIKeyGMOAPMRDMUPWKR-UHFFFAOYSA-N
XLogP1.54
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 138379787
4-(5-methylfuran-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 166181138
N-(thiophen-2-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165125
N-cyclohexyl-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 138380460
N-(thiophen-2-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 71785150
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 94172075
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 71870648
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
4-(1-methylimidazol-2-yl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 121152261

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 138378141) is 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is Cn1nccc1C(=O)N1CCCN(C(=O)NCc2cccs2)CC1.
What is the InChIKey of 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GMOAPMRDMUPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-19-14(5-6-18-19)15(22)20-7-3-8-21(10-9-20)16(23)17-12-13-4-2-11-24-13/h2,4-6,11H,3,7-10,12H2,1H3,(H,17,23).
What are the key properties of 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138378141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).