(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C15H19N3OS2 — CID 23850888

IUPAC(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C15H19N3OS2/c1-12-3-9-21-14(12)15(19)18-6-2-5-17(7-8-18)11-13-16-4-10-20-13/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyNOGHGGDMVPTNHD-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.86
Rot. Bonds3

About (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23850888) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID23850888
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C15H19N3OS2/c1-12-3-9-21-14(12)15(19)18-6-2-5-17(7-8-18)11-13-16-4-10-20-13/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyNOGHGGDMVPTNHD-UHFFFAOYSA-N
XLogP2.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 23850888) is (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1ccsc1C(=O)N1CCCN(Cc2nccs2)CC1.
What is the InChIKey of (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NOGHGGDMVPTNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-12-3-9-21-14(12)15(19)18-6-2-5-17(7-8-18)11-13-16-4-10-20-13/h3-4,9-10H,2,5-8,11H2,1H3.
What are the key properties of (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 321.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23850888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).