N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide

C23H22ClN5O3S — CID 166046707

IUPACN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3nc(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)s3)ccc12
InChIInChI=1S/C23H22ClN5O3S/c1-12-20(22(32)26-10-9-18(30)13-3-6-15(24)7-4-13)33-23(27-12)14-5-8-16-17(11-14)28-29-19(16)21(31)25-2/h3-8,11,18,30H,9-10H2,1-2H3,(H,25,31)(H,26,32)(H,28,29)/t18-/m0/s1
InChIKeyLKYUGSZZZQNXTE-SFHVURJKSA-N
MW483.98 g/mol
LogP3.86
Rot. Bonds7

About N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide

N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide (PubChem CID 166046707) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide
PubChem CID166046707
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3nc(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)s3)ccc12
InChIInChI=1S/C23H22ClN5O3S/c1-12-20(22(32)26-10-9-18(30)13-3-6-15(24)7-4-13)33-23(27-12)14-5-8-16-17(11-14)28-29-19(16)21(31)25-2/h3-8,11,18,30H,9-10H2,1-2H3,(H,25,31)(H,26,32)(H,28,29)/t18-/m0/s1
InChIKeyLKYUGSZZZQNXTE-SFHVURJKSA-N
XLogP3.86
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide
CID 166046723
6-[5-[[3-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]thiophen-3-yl]-N-methyl-1H-indazole-3-carboxamide
CID 170334323
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 29134816
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
N-methyl-6-[5-(3-phenylbutylcarbamoyl)thiophen-2-yl]-1H-indazole-3-carboxamide
CID 166046733
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 66832036
2-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24512647
2-(4-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24512904
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56578154
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
2-(4-chlorophenyl)-N-[2-(furan-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24683000

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide (CID 166046707) is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide is CNC(=O)c1n[nH]c2cc(-c3nc(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)s3)ccc12.
What is the InChIKey of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is LKYUGSZZZQNXTE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-12-20(22(32)26-10-9-18(30)13-3-6-15(24)7-4-13)33-23(27-12)14-5-8-16-17(11-14)28-29-19(16)21(31)25-2/h3-8,11,18,30H,9-10H2,1-2H3,(H,25,31)(H,26,32)(H,28,29)/t18-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide?
N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-methyl-2-[3-(methylcarbamoyl)-1H-indazol-6-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166046707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).