3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide

C30H38F3N5O4S — CID 146220463

IUPAC3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
SMILESCC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C30H38F3N5O4S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)38(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(34)39)42-18-25-17-37(7-2)36-35-25/h8-11,13-14,17,20,27H,6-7,12,15-16,18H2,1-5H3,(H2,34,39)/t20-,27?/m0/s1
InChIKeyKPHHGFVADFLMHK-SVQMELKDSA-N
MW621.73 g/mol
LogP5.17
Rot. Bonds10

About 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide

3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide (PubChem CID 146220463) has the molecular formula C30H38F3N5O4S and a molecular weight of 621.73 g/mol. Its IUPAC name is 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
PubChem CID146220463
Molecular FormulaC30H38F3N5O4S
Molecular Weight621.73 g/mol
Exact Mass621.26
IUPAC Name3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
SMILESCC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C30H38F3N5O4S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)38(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(34)39)42-18-25-17-37(7-2)36-35-25/h8-11,13-14,17,20,27H,6-7,12,15-16,18H2,1-5H3,(H2,34,39)/t20-,27?/m0/s1
InChIKeyKPHHGFVADFLMHK-SVQMELKDSA-N
XLogP5.17
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide (CID 146220463) is 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide is CC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1.
What is the InChIKey of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The InChIKey is KPHHGFVADFLMHK-SVQMELKDSA-N. The full InChI is InChI=1S/C30H38F3N5O4S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)38(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(34)39)42-18-25-17-37(7-2)36-35-25/h8-11,13-14,17,20,27H,6-7,12,15-16,18H2,1-5H3,(H2,34,39)/t20-,27?/m0/s1.
What are the key properties of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide has a molecular weight of 621.73 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide is sourced from PubChem (CID 146220463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).