N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide

C24H31N5O3S2 — CID 90216745

IUPACN-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
SMILESO=C(C1CCC(NS(=O)(=O)c2cnc3c(c2)NCCS3)CC1)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C24H31N5O3S2/c30-24(29-12-10-25-16-22(29)17-4-2-1-3-5-17)18-6-8-19(9-7-18)28-34(31,32)20-14-21-23(27-15-20)33-13-11-26-21/h1-5,14-15,18-19,22,25-26,28H,6-13,16H2/t18?,19?,22-/m1/s1
InChIKeyXJRKXFKPFKVKRG-OBFZPWGMSA-N
MW501.68 g/mol
LogP2.61
Rot. Bonds5

About N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide

N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide (PubChem CID 90216745) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
PubChem CID90216745
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC NameN-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
SMILESO=C(C1CCC(NS(=O)(=O)c2cnc3c(c2)NCCS3)CC1)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C24H31N5O3S2/c30-24(29-12-10-25-16-22(29)17-4-2-1-3-5-17)18-6-8-19(9-7-18)28-34(31,32)20-14-21-23(27-15-20)33-13-11-26-21/h1-5,14-15,18-19,22,25-26,28H,6-13,16H2/t18?,19?,22-/m1/s1
InChIKeyXJRKXFKPFKVKRG-OBFZPWGMSA-N
XLogP2.61
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
CID 90216749
4-(1,3-oxazol-4-yl)-N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]benzenesulfonamide
CID 71290294
3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
CID 53236702
ethyl 4-[4-[[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]sulfamoyl]phenyl]benzoate
CID 77478338
N-[4-(4-tert-butyl-2-phenylpiperazine-1-carbonyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 90217101
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
CID 120737909
benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
CID 90216812
2-phenylpiperazine-1-carbonyl chloride
CID 154387784
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
2-cyclopentyl-N-[4-(2-pyridin-3-ylpiperazine-1-carbonyl)cyclohexyl]acetamide;hydrochloride
CID 120731926

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide?
The IUPAC name of N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide (CID 90216745) is N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide?
The canonical SMILES for N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide is O=C(C1CCC(NS(=O)(=O)c2cnc3c(c2)NCCS3)CC1)N1CCNC[C@@H]1c1ccccc1.
What is the InChIKey of N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide?
The InChIKey is XJRKXFKPFKVKRG-OBFZPWGMSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c30-24(29-12-10-25-16-22(29)17-4-2-1-3-5-17)18-6-8-19(9-7-18)28-34(31,32)20-14-21-23(27-15-20)33-13-11-26-21/h1-5,14-15,18-19,22,25-26,28H,6-13,16H2/t18?,19?,22-/m1/s1.
What are the key properties of N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide?
N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide has a molecular weight of 501.68 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide is sourced from PubChem (CID 90216745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).