N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide

C27H34N4O3S — CID 125156900

IUPACN-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C
InChIInChI=1S/C27H34N4O3S/c1-17-7-6-10-21(18(17)2)25(33)29-27-28-22-15-19(16-23(32)24(22)35-27)26(34)31-13-11-30(12-14-31)20-8-4-3-5-9-20/h6-7,10,19-20H,3-5,8-9,11-16H2,1-2H3,(H,28,29,33)/t19-/m0/s1
InChIKeyLLIPBVLPMOELIG-IBGZPJMESA-N
MW494.66 g/mol
LogP4.23
Rot. Bonds4

About N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide

N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide (PubChem CID 125156900) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
PubChem CID125156900
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C
InChIInChI=1S/C27H34N4O3S/c1-17-7-6-10-21(18(17)2)25(33)29-27-28-22-15-19(16-23(32)24(22)35-27)26(34)31-13-11-30(12-14-31)20-8-4-3-5-9-20/h6-7,10,19-20H,3-5,8-9,11-16H2,1-2H3,(H,28,29,33)/t19-/m0/s1
InChIKeyLLIPBVLPMOELIG-IBGZPJMESA-N
XLogP4.23
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125161082
2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192418
N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 125161937
N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 45237901
ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
CID 45175359
N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
CID 26344795
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3-dimethylbenzamide
CID 8503017
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
2-methoxy-N-(7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide
CID 3200265

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide (CID 125156900) is N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C.
What is the InChIKey of N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide?
The InChIKey is LLIPBVLPMOELIG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-17-7-6-10-21(18(17)2)25(33)29-27-28-22-15-19(16-23(32)24(22)35-27)26(34)31-13-11-30(12-14-31)20-8-4-3-5-9-20/h6-7,10,19-20H,3-5,8-9,11-16H2,1-2H3,(H,28,29,33)/t19-/m0/s1.
What are the key properties of N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide?
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide has a molecular weight of 494.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 125156900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).