(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine

C24H34N2O2S — CID 121381075

IUPAC(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine
SMILESCCCC[C@]1(CC)CS(=O)c2cc(OC)c(N(C)C)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H34N2O2S/c1-6-8-14-24(7-2)17-29(27)22-16-21(28-5)20(26(3)4)15-19(22)23(25-24)18-12-10-9-11-13-18/h9-13,15-16,23,25H,6-8,14,17H2,1-5H3/t23-,24-,29?/m1/s1
InChIKeyWPQIVWUNBBHRBZ-MAUFCEJDSA-N
MW414.62 g/mol
LogP4.90
Rot. Bonds7

About (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine

(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine (PubChem CID 121381075) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine
PubChem CID121381075
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine
SMILESCCCC[C@]1(CC)CS(=O)c2cc(OC)c(N(C)C)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H34N2O2S/c1-6-8-14-24(7-2)17-29(27)22-16-21(28-5)20(26(3)4)15-19(22)23(25-24)18-12-10-9-11-13-18/h9-13,15-16,23,25H,6-8,14,17H2,1-5H3/t23-,24-,29?/m1/s1
InChIKeyWPQIVWUNBBHRBZ-MAUFCEJDSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine (CID 121381075) is (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine is CCCC[C@]1(CC)CS(=O)c2cc(OC)c(N(C)C)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine?
The InChIKey is WPQIVWUNBBHRBZ-MAUFCEJDSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-6-8-14-24(7-2)17-29(27)22-16-21(28-5)20(26(3)4)15-19(22)23(25-24)18-12-10-9-11-13-18/h9-13,15-16,23,25H,6-8,14,17H2,1-5H3/t23-,24-,29?/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine?
(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine has a molecular weight of 414.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine is sourced from PubChem (CID 121381075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).