N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane

C28H37N3O2S2 — CID 90818316

About N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane

N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane (PubChem CID 90818316) has the molecular formula C28H37N3O2S2 and a molecular weight of 511.76 g/mol. Its IUPAC name is N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane
• PubChem CID: 90818316
• Molecular Formula: C28H37N3O2S2
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane
• SMILES: CC.Cc1ccc(C2(C(=O)Nc3ncc([C@H](N[S@@](=O)C(C)(C)C)c4ccccc4)s3)CC2)cc1C
• InChI: InChI=1S/C26H31N3O2S2.C2H6/c1-17-11-12-20(15-18(17)2)26(13-14-26)23(30)28-24-27-16-21(32-24)22(19-9-7-6-8-10-19)29-33(31)25(3,4)5;1-2/h6-12,15-16,22,29H,13-14H2,1-5H3,(H,27,28,30);1-2H3/t22-,33+;/m1./s1
• InChIKey: ITNCGLUICBHARF-CUHJHHLVSA-N
• XLogP: 6.60
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane?

The IUPAC name of N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane (CID 90818316) is N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane.

What is the SMILES notation for N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane?

The canonical SMILES for N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane is CC.Cc1ccc(C2(C(=O)Nc3ncc([C@H](N[S@@](=O)C(C)(C)C)c4ccccc4)s3)CC2)cc1C.

What is the InChIKey of N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane?

The InChIKey is ITNCGLUICBHARF-CUHJHHLVSA-N. The full InChI is InChI=1S/C26H31N3O2S2.C2H6/c1-17-11-12-20(15-18(17)2)26(13-14-26)23(30)28-24-27-16-21(32-24)22(19-9-7-6-8-10-19)29-33(31)25(3,4)5;1-2/h6-12,15-16,22,29H,13-14H2,1-5H3,(H,27,28,30);1-2H3/t22-,33+;/m1./s1.

What are the key properties of N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane?

N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane has a molecular weight of 511.76 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(R)-[[(S)-tert-butylsulfinyl]amino]-phenylmethyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 90818316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).