2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide

C29H32N4O2S — CID 5274769

IUPAC2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C29H32N4O2S/c34-27(31-16-6-15-30-19-20-11-12-21-7-4-5-10-23(21)17-20)24-13-14-25-26(18-24)36-29(32-25)33-28(35)22-8-2-1-3-9-22/h4-5,7,10-14,17-18,22,30H,1-3,6,8-9,15-16,19H2,(H,31,34)(H,32,33,35)
InChIKeyNCUSUDWRZAUCEC-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.88
Rot. Bonds9

About 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide

2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274769) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274769
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C29H32N4O2S/c34-27(31-16-6-15-30-19-20-11-12-21-7-4-5-10-23(21)17-20)24-13-14-25-26(18-24)36-29(32-25)33-28(35)22-8-2-1-3-9-22/h4-5,7,10-14,17-18,22,30H,1-3,6,8-9,15-16,19H2,(H,31,34)(H,32,33,35)
InChIKeyNCUSUDWRZAUCEC-UHFFFAOYSA-N
XLogP5.88
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

4-{2-Amino-4-Methyl-3-[2-(Methylamino)-1,3-Benzothiazol-6-Yl]benzoyl}-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One
CID 86583044
Naphthalene-2-carboxylic acid (4-{2-[((S)-2-amino-4,5,6,7-tetrahydro-benzothiazol-6-yl)-propyl-amino]-ethyl}-cyclohexyl)-amide
CID 25130816
Naphthalene-2-carboxylic acid (4-{2-[((S)-2-amino-4,5,6,7-tetrahydro-benzothiazol-6-yl)-butyl-amino]-ethyl}-cyclohexyl)-amide
CID 25131136
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952155
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
(1S,3R)-N-(2-(cyclopentanecarboxamido)benzo[d]thiazol-6-yl)-3-(naphthalen-2-ylmethylamino)cyclohexanecarboxamide
CID 5274815
(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(2-naphthylmethylamino)cyclohexanecarboxamide
CID 5276704
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[2-(Dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761841
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761847
N-(4,5-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761876

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide (CID 5274769) is 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is NCUSUDWRZAUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c34-27(31-16-6-15-30-19-20-11-12-21-7-4-5-10-23(21)17-20)24-13-14-25-26(18-24)36-29(32-25)33-28(35)22-8-2-1-3-9-22/h4-5,7,10-14,17-18,22,30H,1-3,6,8-9,15-16,19H2,(H,31,34)(H,32,33,35).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[3-(naphthalen-2-ylmethylamino)propyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).