N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide

C15H19N3O2S3 — CID 54132340

IUPACN-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C15H19N3O2S3/c1-23(19,20)17-9-4-8-16-15-18-14-11-5-2-3-6-12(11)21-10-7-13(14)22-15/h2-3,5-6,17H,4,7-10H2,1H3,(H,16,18)
InChIKeyINZMQLBXWNJACO-UHFFFAOYSA-N
MW369.54 g/mol
LogP2.81
Rot. Bonds6

About N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide

N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide (PubChem CID 54132340) has the molecular formula C15H19N3O2S3 and a molecular weight of 369.54 g/mol. Its IUPAC name is N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide
PubChem CID54132340
Molecular FormulaC15H19N3O2S3
Molecular Weight369.54 g/mol
Exact Mass369.06
IUPAC NameN-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C15H19N3O2S3/c1-23(19,20)17-9-4-8-16-15-18-14-11-5-2-3-6-12(11)21-10-7-13(14)22-15/h2-3,5-6,17H,4,7-10H2,1H3,(H,16,18)
InChIKeyINZMQLBXWNJACO-UHFFFAOYSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide (CID 54132340) is N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1nc2c(s1)CCSc1ccccc1-2.
What is the InChIKey of N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide?
The InChIKey is INZMQLBXWNJACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S3/c1-23(19,20)17-9-4-8-16-15-18-14-11-5-2-3-6-12(11)21-10-7-13(14)22-15/h2-3,5-6,17H,4,7-10H2,1H3,(H,16,18).
What are the key properties of N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide?
N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide has a molecular weight of 369.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 54132340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).