N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide

C12H16N2OS3 — CID 112760935

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CSCCS1
InChIInChI=1S/C12H16N2OS3/c15-11(10-7-16-5-6-17-10)14-12-13-8-3-1-2-4-9(8)18-12/h10H,1-7H2,(H,13,14,15)
InChIKeyYQWZQSSUMCMQOQ-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.81
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide (PubChem CID 112760935) has the molecular formula C12H16N2OS3 and a molecular weight of 300.47 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
PubChem CID112760935
Molecular FormulaC12H16N2OS3
Molecular Weight300.47 g/mol
Exact Mass300.04
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CSCCS1
InChIInChI=1S/C12H16N2OS3/c15-11(10-7-16-5-6-17-10)14-12-13-8-3-1-2-4-9(8)18-12/h10H,1-7H2,(H,13,14,15)
InChIKeyYQWZQSSUMCMQOQ-UHFFFAOYSA-N
XLogP2.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 54968780
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 119300541
(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 46972913
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-thiomorpholin-3-ylacetamide
CID 119937540
1-(cyclopropanecarbonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26067271
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026
(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945089

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide (CID 112760935) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1CSCCS1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The InChIKey is YQWZQSSUMCMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS3/c15-11(10-7-16-5-6-17-10)14-12-13-8-3-1-2-4-9(8)18-12/h10H,1-7H2,(H,13,14,15).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide has a molecular weight of 300.47 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 112760935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).