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

C16H20N4O2S2 — CID 138379787

IUPAC4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(C(=O)N2CCCN(C(=O)NCc3cccs3)CC2)cs1
InChIInChI=1S/C16H20N4O2S2/c1-12-18-14(11-24-12)15(21)19-5-3-6-20(8-7-19)16(22)17-10-13-4-2-9-23-13/h2,4,9,11H,3,5-8,10H2,1H3,(H,17,22)
InChIKeyYECNPJSKBKNDBZ-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.57
Rot. Bonds3

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

4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 138379787) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID138379787
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(C(=O)N2CCCN(C(=O)NCc3cccs3)CC2)cs1
InChIInChI=1S/C16H20N4O2S2/c1-12-18-14(11-24-12)15(21)19-5-3-6-20(8-7-19)16(22)17-10-13-4-2-9-23-13/h2,4,9,11H,3,5-8,10H2,1H3,(H,17,22)
InChIKeyYECNPJSKBKNDBZ-UHFFFAOYSA-N
XLogP2.57
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 138378141
4-(5-methylfuran-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 166181138
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
N-(thiophen-2-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 71785150
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 71870648
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70735530
(2-methyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131935308
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110645973
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519
N-(thiophen-2-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165125

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 138379787) is 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is Cc1nc(C(=O)N2CCCN(C(=O)NCc3cccs3)CC2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YECNPJSKBKNDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-12-18-14(11-24-12)15(21)19-5-3-6-20(8-7-19)16(22)17-10-13-4-2-9-23-13/h2,4,9,11H,3,5-8,10H2,1H3,(H,17,22).
What are the key properties of 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 364.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138379787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).