N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

C17H18N4OS3 — CID 45168499

IUPACN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)cs1
InChIInChI=1S/C17H18N4OS3/c1-23-17-20-13(10-24-17)15(22)18-11-5-4-8-21(9-11)16-19-12-6-2-3-7-14(12)25-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyKKQJGHLWEPUQHF-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.87
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 45168499) has the molecular formula C17H18N4OS3 and a molecular weight of 390.56 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID45168499
Molecular FormulaC17H18N4OS3
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)cs1
InChIInChI=1S/C17H18N4OS3/c1-23-17-20-13(10-24-17)15(22)18-11-5-4-8-21(9-11)16-19-12-6-2-3-7-14(12)25-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyKKQJGHLWEPUQHF-UHFFFAOYSA-N
XLogP3.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methylthiadiazole-5-carboxamide
CID 25452095
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 45197201
1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
CID 7455185
N-[1-([1,3]thiazolo[4,5-c]pyridin-2-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 175650547
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 45188448
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
CID 42595942
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 45209828
1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 45168499) is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)cs1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is KKQJGHLWEPUQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS3/c1-23-17-20-13(10-24-17)15(22)18-11-5-4-8-21(9-11)16-19-12-6-2-3-7-14(12)25-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,22).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 390.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45168499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).