trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

C18H20N2OS2 — CID 101397997

IUPACtrans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nccs1)[C@]1(c2ccc(S)cc2)C[C@H]1C1CCCC1
InChIInChI=1S/C18H20N2OS2/c21-16(20-17-19-9-10-23-17)18(13-5-7-14(22)8-6-13)11-15(18)12-3-1-2-4-12/h5-10,12,15,22H,1-4,11H2,(H,19,20,21)/t15-,18-/m0/s1
InChIKeyHMLXLTXKWNTDLZ-YJBOKZPZSA-N
MW344.50 g/mol
LogP4.52
Rot. Bonds4

About trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 101397997) has the molecular formula C18H20N2OS2 and a molecular weight of 344.50 g/mol. Its IUPAC name is trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID101397997
Molecular FormulaC18H20N2OS2
Molecular Weight344.50 g/mol
Exact Mass344.10
IUPAC Nametrans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nccs1)[C@]1(c2ccc(S)cc2)C[C@H]1C1CCCC1
InChIInChI=1S/C18H20N2OS2/c21-16(20-17-19-9-10-23-17)18(13-5-7-14(22)8-6-13)11-15(18)12-3-1-2-4-12/h5-10,12,15,22H,1-4,11H2,(H,19,20,21)/t15-,18-/m0/s1
InChIKeyHMLXLTXKWNTDLZ-YJBOKZPZSA-N
XLogP4.52
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (CID 101397997) is trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nccs1)[C@]1(c2ccc(S)cc2)C[C@H]1C1CCCC1.
What is the InChIKey of trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is HMLXLTXKWNTDLZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20N2OS2/c21-16(20-17-19-9-10-23-17)18(13-5-7-14(22)8-6-13)11-15(18)12-3-1-2-4-12/h5-10,12,15,22H,1-4,11H2,(H,19,20,21)/t15-,18-/m0/s1.
What are the key properties of trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 101397997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).