2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

C19H21N3OS3 — CID 112807871

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H21N3OS3/c23-17(22-18-21-15-8-2-1-3-9-16(15)26-18)14-7-5-4-6-13(14)12-25-19-20-10-11-24-19/h4-7H,1-3,8-12H2,(H,21,22,23)
InChIKeyPJJXQYGGJMJTDP-UHFFFAOYSA-N
MW403.60 g/mol
LogP5.00
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (PubChem CID 112807871) has the molecular formula C19H21N3OS3 and a molecular weight of 403.60 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
PubChem CID112807871
Molecular FormulaC19H21N3OS3
Molecular Weight403.60 g/mol
Exact Mass403.08
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H21N3OS3/c23-17(22-18-21-15-8-2-1-3-9-16(15)26-18)14-7-5-4-6-13(14)12-25-19-20-10-11-24-19/h4-7H,1-3,8-12H2,(H,21,22,23)
InChIKeyPJJXQYGGJMJTDP-UHFFFAOYSA-N
XLogP5.00
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8882245
N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 75413256
2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 2545950
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)benzamide
CID 62176858
2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (CID 112807871) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is O=C(Nc1nc2c(s1)CCCCC2)c1ccccc1CSC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The InChIKey is PJJXQYGGJMJTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS3/c23-17(22-18-21-15-8-2-1-3-9-16(15)26-18)14-7-5-4-6-13(14)12-25-19-20-10-11-24-19/h4-7H,1-3,8-12H2,(H,21,22,23).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide has a molecular weight of 403.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is sourced from PubChem (CID 112807871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).