(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide

C23H27ClN2O3S — CID 24747479

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
SMILESC=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H27ClN2O3S/c1-16(2)14-21(23(27)25-15-18-8-10-19(24)11-9-18)26-13-12-17(3)20-6-4-5-7-22(20)30(26,28)29/h4-11,16,21H,3,12-15H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyUOEGPNVJDNLIFW-NRFANRHFSA-N
MW447.00 g/mol
LogP4.48
Rot. Bonds6

About (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide

(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide (PubChem CID 24747479) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
PubChem CID24747479
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
SMILESC=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H27ClN2O3S/c1-16(2)14-21(23(27)25-15-18-8-10-19(24)11-9-18)26-13-12-17(3)20-6-4-5-7-22(20)30(26,28)29/h4-11,16,21H,3,12-15H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyUOEGPNVJDNLIFW-NRFANRHFSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide (CID 24747479) is (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide is C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The InChIKey is UOEGPNVJDNLIFW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-16(2)14-21(23(27)25-15-18-8-10-19(24)11-9-18)26-13-12-17(3)20-6-4-5-7-22(20)30(26,28)29/h4-11,16,21H,3,12-15H2,1-2H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
(2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide has a molecular weight of 447.00 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide is sourced from PubChem (CID 24747479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).