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

C16H17N3O2S2 — CID 90510951

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C16H17N3O2S2/c20-14(18-16-17-11-4-1-2-5-12(11)23-16)10-8-19(9-10)15(21)13-6-3-7-22-13/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,18,20)
InChIKeyVXDVFLXUXDVSCV-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.79
Rot. Bonds3

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

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (PubChem CID 90510951) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
PubChem CID90510951
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C16H17N3O2S2/c20-14(18-16-17-11-4-1-2-5-12(11)23-16)10-8-19(9-10)15(21)13-6-3-7-22-13/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,18,20)
InChIKeyVXDVFLXUXDVSCV-UHFFFAOYSA-N
XLogP2.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51929683
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
1-(2-fluorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 42891468
N-pyridin-3-yl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511163
N-cyclododecyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511039
N-(2-methylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511075
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-(cyclopropanecarbonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26067271
N-benzyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511042
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 51590916
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (CID 90510951) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1CN(C(=O)c2cccs2)C1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is VXDVFLXUXDVSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c20-14(18-16-17-11-4-1-2-5-12(11)23-16)10-8-19(9-10)15(21)13-6-3-7-22-13/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,18,20).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 2.79, 3 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-(thiophene-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90510951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).