(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone

C11H15ClN2OS — CID 103399757

IUPAC(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCc1csc(C(=O)N2CCCNCC2)c1Cl
InChIInChI=1S/C11H15ClN2OS/c1-8-7-16-10(9(8)12)11(15)14-5-2-3-13-4-6-14/h7,13H,2-6H2,1H3
InChIKeyBAUANNXASUQFNP-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.15
Rot. Bonds1

About (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone

(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone (PubChem CID 103399757) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
PubChem CID103399757
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCc1csc(C(=O)N2CCCNCC2)c1Cl
InChIInChI=1S/C11H15ClN2OS/c1-8-7-16-10(9(8)12)11(15)14-5-2-3-13-4-6-14/h7,13H,2-6H2,1H3
InChIKeyBAUANNXASUQFNP-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
(3-chloro-4-methylthiophen-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 103403204
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 106838953
(3-amino-4-methylpyrrolidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103576097
(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406247
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366
(3-chloro-4-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 103403190
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
(3-chloro-4-methylthiophen-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103403243
3-chloro-N,4-dimethyl-N-(2-piperazin-1-ylethyl)thiophene-2-carboxamide
CID 103403645
methyl 3-[4-(3-chloro-4-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
CID 103404033
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone (CID 103399757) is (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone is Cc1csc(C(=O)N2CCCNCC2)c1Cl.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is BAUANNXASUQFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8-7-16-10(9(8)12)11(15)14-5-2-3-13-4-6-14/h7,13H,2-6H2,1H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone?
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 258.77 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 103399757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).