(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide

C27H32N2O2S2 — CID 58048485

IUPAC(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(C2(C(=O)Cc3ncc([C@H](N[S@@](=O)C(C)(C)C)c4ccccc4)s3)CC2)cc1C
InChIInChI=1S/C27H32N2O2S2/c1-18-11-12-21(15-19(18)2)27(13-14-27)23(30)16-24-28-17-22(32-24)25(20-9-7-6-8-10-20)29-33(31)26(3,4)5/h6-12,15,17,25,29H,13-14,16H2,1-5H3/t25-,33+/m1/s1
InChIKeyYAMDABFLWDDFCL-HPMVVLTCSA-N
MW480.70 g/mol
LogP5.74
Rot. Bonds8

About (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 58048485) has the molecular formula C27H32N2O2S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID58048485
Molecular FormulaC27H32N2O2S2
Molecular Weight480.70 g/mol
Exact Mass480.19
IUPAC Name(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(C2(C(=O)Cc3ncc([C@H](N[S@@](=O)C(C)(C)C)c4ccccc4)s3)CC2)cc1C
InChIInChI=1S/C27H32N2O2S2/c1-18-11-12-21(15-19(18)2)27(13-14-27)23(30)16-24-28-17-22(32-24)25(20-9-7-6-8-10-20)29-33(31)26(3,4)5/h6-12,15,17,25,29H,13-14,16H2,1-5H3/t25-,33+/m1/s1
InChIKeyYAMDABFLWDDFCL-HPMVVLTCSA-N
XLogP5.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide (CID 58048485) is (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide is Cc1ccc(C2(C(=O)Cc3ncc([C@H](N[S@@](=O)C(C)(C)C)c4ccccc4)s3)CC2)cc1C.
What is the InChIKey of (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YAMDABFLWDDFCL-HPMVVLTCSA-N. The full InChI is InChI=1S/C27H32N2O2S2/c1-18-11-12-21(15-19(18)2)27(13-14-27)23(30)16-24-28-17-22(32-24)25(20-9-7-6-8-10-20)29-33(31)26(3,4)5/h6-12,15,17,25,29H,13-14,16H2,1-5H3/t25-,33+/m1/s1.
What are the key properties of (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 480.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-[2-[2-[1-(3,4-dimethylphenyl)cyclopropyl]-2-oxoethyl]-1,3-thiazol-5-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58048485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).