2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C23H37N3O3S2 — CID 56683703

IUPAC2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C23H37N3O3S2/c1-17(2)31(28,29)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)30-21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27)
InChIKeyLBCGOKCFNVYPDW-UHFFFAOYSA-N
MW467.70 g/mol
LogP3.77
Rot. Bonds7

About 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56683703) has the molecular formula C23H37N3O3S2 and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56683703
Molecular FormulaC23H37N3O3S2
Molecular Weight467.70 g/mol
Exact Mass467.23
IUPAC Name2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C23H37N3O3S2/c1-17(2)31(28,29)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)30-21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27)
InChIKeyLBCGOKCFNVYPDW-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56683703) is 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1.
What is the InChIKey of 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is LBCGOKCFNVYPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S2/c1-17(2)31(28,29)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)30-21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27).
What are the key properties of 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 467.70 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56683703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).