trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

C16H21N3OS — CID 124740368

IUPACtrans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)NC[C@H](C)Cn2ccnc2)s1
InChIInChI=1S/C16H21N3OS/c1-11(9-19-6-5-17-10-19)8-18-16(20)14-7-13(14)15-4-3-12(2)21-15/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,18,20)/t11-,13+,14+/m0/s1
InChIKeyURFRBIUUBDEIDJ-IACUBPJLSA-N
MW303.43 g/mol
LogP2.81
Rot. Bonds6

About trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 124740368) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID124740368
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Nametrans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)NC[C@H](C)Cn2ccnc2)s1
InChIInChI=1S/C16H21N3OS/c1-11(9-19-6-5-17-10-19)8-18-16(20)14-7-13(14)15-4-3-12(2)21-15/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,18,20)/t11-,13+,14+/m0/s1
InChIKeyURFRBIUUBDEIDJ-IACUBPJLSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 124740368) is trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is Cc1ccc([C@@H]2C[C@H]2C(=O)NC[C@H](C)Cn2ccnc2)s1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is URFRBIUUBDEIDJ-IACUBPJLSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(9-19-6-5-17-10-19)8-18-16(20)14-7-13(14)15-4-3-12(2)21-15/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,18,20)/t11-,13+,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).