N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

C23H19N3O2S2 — CID 1251731

IUPACN-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC1CC1
InChIInChI=1S/C23H19N3O2S2/c27-21(24-15-8-9-15)13-29-23-26-19-11-10-16(12-20(19)30-23)25-22(28)18-7-3-5-14-4-1-2-6-17(14)18/h1-7,10-12,15H,8-9,13H2,(H,24,27)(H,25,28)
InChIKeyQPQIMQJXGWSLPU-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.07
Rot. Bonds6

About N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (PubChem CID 1251731) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
PubChem CID1251731
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC NameN-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC1CC1
InChIInChI=1S/C23H19N3O2S2/c27-21(24-15-8-9-15)13-29-23-26-19-11-10-16(12-20(19)30-23)25-22(28)18-7-3-5-14-4-1-2-6-17(14)18/h1-7,10-12,15H,8-9,13H2,(H,24,27)(H,25,28)
InChIKeyQPQIMQJXGWSLPU-UHFFFAOYSA-N
XLogP5.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 177333336
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
N-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23737495
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
N-(2-hydrazinyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 91680673
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 3639226
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (CID 1251731) is N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)NC1CC1.
What is the InChIKey of N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The InChIKey is QPQIMQJXGWSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c27-21(24-15-8-9-15)13-29-23-26-19-11-10-16(12-20(19)30-23)25-22(28)18-7-3-5-14-4-1-2-6-17(14)18/h1-7,10-12,15H,8-9,13H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 1251731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).