4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

C27H27N3O3S2 — CID 27602410

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(cc5c6c(cccc64)CC5)s3)cc2)C1
InChIInChI=1S/C27H27N3O3S2/c1-16-12-17(2)15-30(14-16)35(32,33)21-10-8-19(9-11-21)26(31)29-27-28-25-22-5-3-4-18-6-7-20(24(18)22)13-23(25)34-27/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,28,29,31)/t16-,17+
InChIKeyMKWDOXZIKHWIKI-CALCHBBNSA-N
MW505.67 g/mol
LogP5.47
Rot. Bonds4

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (PubChem CID 27602410) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
PubChem CID27602410
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(cc5c6c(cccc64)CC5)s3)cc2)C1
InChIInChI=1S/C27H27N3O3S2/c1-16-12-17(2)15-30(14-16)35(32,33)21-10-8-19(9-11-21)26(31)29-27-28-25-22-5-3-4-18-6-7-20(24(18)22)13-23(25)34-27/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,28,29,31)/t16-,17+
InChIKeyMKWDOXZIKHWIKI-CALCHBBNSA-N
XLogP5.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide with MolForge

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435
1-(4-methylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-3-carboxamide
CID 16829186
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3329820
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4098299
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4294054
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)benzamide
CID 5222678
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 40852738

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (CID 27602410) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(cc5c6c(cccc64)CC5)s3)cc2)C1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The InChIKey is MKWDOXZIKHWIKI-CALCHBBNSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-16-12-17(2)15-30(14-16)35(32,33)21-10-8-19(9-11-21)26(31)29-27-28-25-22-5-3-4-18-6-7-20(24(18)22)13-23(25)34-27/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3,(H,28,29,31)/t16-,17+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide has a molecular weight of 505.67 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is sourced from PubChem (CID 27602410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).