N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C24H24ClN3O3S — CID 16945657

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-18-11-7-16(8-12-18)22(29)28-24-27-21-19(3-2-4-20(21)32-24)23(30)26-14-13-15-5-9-17(25)10-6-15/h5-12,19H,2-4,13-14H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZSHBXURLGUDXOM-UHFFFAOYSA-N
MW469.99 g/mol
LogP4.84
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945657) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945657
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-18-11-7-16(8-12-18)22(29)28-24-27-21-19(3-2-4-20(21)32-24)23(30)26-14-13-15-5-9-17(25)10-6-15/h5-12,19H,2-4,13-14H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZSHBXURLGUDXOM-UHFFFAOYSA-N
XLogP4.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007228
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945634
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948014
(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934815
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934759
2-[(4-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945394
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947852
(4S)-2-benzamido-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40945181
2-benzamido-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947066

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945657) is N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is ZSHBXURLGUDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-31-18-11-7-16(8-12-18)22(29)28-24-27-21-19(3-2-4-20(21)32-24)23(30)26-14-13-15-5-9-17(25)10-6-15/h5-12,19H,2-4,13-14H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).