ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide

C53H55FN6O2S2 — CID 143817625

IUPACethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESC=C(c1ccccc1Sc1ccc(C(=O)NCc2ccccn2)cc1C)N1CCCCC1.CC.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H29N3OS.C24H20FN3OS.C2H6/c1-20-18-22(27(31)29-19-23-10-6-7-15-28-23)13-14-25(20)32-26-12-5-4-11-24(26)21(2)30-16-8-3-9-17-30;25-18-10-7-16(8-11-18)23-19-5-1-2-6-21(19)30-22-12-9-17(15-20(22)26-23)24(29)27-28-13-3-4-14-28;1-2/h4-7,10-15,18H,2-3,8-9,16-17,19H2,1H3,(H,29,31);1-2,5-12,15H,3-4,13-14H2,(H,27,29);1-2H3
InChIKeyWJICEAKTCBXXFW-UHFFFAOYSA-N
MW891.20 g/mol
LogP12.15
Rot. Bonds10

About ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide

ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 143817625) has the molecular formula C53H55FN6O2S2 and a molecular weight of 891.20 g/mol. Its IUPAC name is ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Nameethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID143817625
Molecular FormulaC53H55FN6O2S2
Molecular Weight891.20 g/mol
Exact Mass890.38
IUPAC Nameethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESC=C(c1ccccc1Sc1ccc(C(=O)NCc2ccccn2)cc1C)N1CCCCC1.CC.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H29N3OS.C24H20FN3OS.C2H6/c1-20-18-22(27(31)29-19-23-10-6-7-15-28-23)13-14-25(20)32-26-12-5-4-11-24(26)21(2)30-16-8-3-9-17-30;25-18-10-7-16(8-11-18)23-19-5-1-2-6-21(19)30-22-12-9-17(15-20(22)26-23)24(29)27-28-13-3-4-14-28;1-2/h4-7,10-15,18H,2-3,8-9,16-17,19H2,1H3,(H,29,31);1-2,5-12,15H,3-4,13-14H2,(H,27,29);1-2H3
InChIKeyWJICEAKTCBXXFW-UHFFFAOYSA-N
XLogP12.15
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.20
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 143817625) is ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide is C=C(c1ccccc1Sc1ccc(C(=O)NCc2ccccn2)cc1C)N1CCCCC1.CC.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WJICEAKTCBXXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS.C24H20FN3OS.C2H6/c1-20-18-22(27(31)29-19-23-10-6-7-15-28-23)13-14-25(20)32-26-12-5-4-11-24(26)21(2)30-16-8-3-9-17-30;25-18-10-7-16(8-11-18)23-19-5-1-2-6-21(19)30-22-12-9-17(15-20(22)26-23)24(29)27-28-13-3-4-14-28;1-2/h4-7,10-15,18H,2-3,8-9,16-17,19H2,1H3,(H,29,31);1-2,5-12,15H,3-4,13-14H2,(H,27,29);1-2H3.
What are the key properties of ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide?
ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 891.20 g/mol, XLogP of 12.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;3-methyl-4-[2-(1-piperidin-1-ylethenyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 143817625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).