3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide

C23H27N5O4S2 — CID 159582946

IUPAC3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCNCC3)nc2)cs1
InChIInChI=1S/C23H27N5O4S2/c1-15(2)32-21-6-4-18(34(24,30)31)11-17(21)12-22-27-20(14-33-22)16-3-5-19(26-13-16)23(29)28-9-7-25-8-10-28/h3-6,11,13-15,25H,7-10,12H2,1-2H3,(H2,24,30,31)
InChIKeyMJGBNPQNYFCVIA-UHFFFAOYSA-N
MW501.63 g/mol
LogP2.28
Rot. Bonds7

About 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide

3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 159582946) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID159582946
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCNCC3)nc2)cs1
InChIInChI=1S/C23H27N5O4S2/c1-15(2)32-21-6-4-18(34(24,30)31)11-17(21)12-22-27-20(14-33-22)16-3-5-19(26-13-16)23(29)28-9-7-25-8-10-28/h3-6,11,13-15,25H,7-10,12H2,1-2H3,(H2,24,30,31)
InChIKeyMJGBNPQNYFCVIA-UHFFFAOYSA-N
XLogP2.28
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-ethylsulfonyl-2-(4-methoxycyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656009
4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656315
4-(2-cyclohexyloxy-5-methylsulfonylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656460
4-[5-ethylsulfonyl-2-(4-methoxy-4-methylcyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89657397
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24794214
N-[(3S)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334035
N-[(3S)-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334037
N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-5-[(2R)-2-(4-methylthiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
CID 134815392
5-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 71609222
4-[5-ethylsulfonyl-2-(1-methylpiperidin-4-yl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89655964
4-[5-ethylsulfonyl-2-(thian-4-yloxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656197
4-(2-ethoxy-5-methylsulfonylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656210

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide (CID 159582946) is 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1Cc1nc(-c2ccc(C(=O)N3CCNCC3)nc2)cs1.
What is the InChIKey of 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is MJGBNPQNYFCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-15(2)32-21-6-4-18(34(24,30)31)11-17(21)12-22-27-20(14-33-22)16-3-5-19(26-13-16)23(29)28-9-7-25-8-10-28/h3-6,11,13-15,25H,7-10,12H2,1-2H3,(H2,24,30,31).
What are the key properties of 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 501.63 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 159582946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).