(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C15H20N4OS — CID 35383078

IUPAC(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C15H20N4OS/c1-17-11-13(10-16-17)15(20)19-6-3-5-18(7-8-19)12-14-4-2-9-21-14/h2,4,9-11H,3,5-8,12H2,1H3
InChIKeySUKKXGXBOGBMAN-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.83
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 35383078) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID35383078
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C15H20N4OS/c1-17-11-13(10-16-17)15(20)19-6-3-5-18(7-8-19)12-14-4-2-9-21-14/h2,4,9-11H,3,5-8,12H2,1H3
InChIKeySUKKXGXBOGBMAN-UHFFFAOYSA-N
XLogP1.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpyrazol-4-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 56819060
(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19622022
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 97423131
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19623779
(5-hydroxy-3-pyridinyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 63859389
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 51084810
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 86858542
(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74231447

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 35383078) is (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is Cn1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SUKKXGXBOGBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-17-11-13(10-16-17)15(20)19-6-3-5-18(7-8-19)12-14-4-2-9-21-14/h2,4,9-11H,3,5-8,12H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 304.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 35383078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).