trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

C16H21N3OS — CID 97071504

IUPACtrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@H]2C[C@@H]2C(=O)N(C)CCCn2ccnc2)s1
InChIInChI=1S/C16H21N3OS/c1-12-4-5-15(21-12)13-10-14(13)16(20)18(2)7-3-8-19-9-6-17-11-19/h4-6,9,11,13-14H,3,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyFTKGUCWIOFHQFD-KBPBESRZSA-N
MW303.43 g/mol
LogP2.91
Rot. Bonds6

About trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 97071504) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID97071504
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Nametrans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@H]2C[C@@H]2C(=O)N(C)CCCn2ccnc2)s1
InChIInChI=1S/C16H21N3OS/c1-12-4-5-15(21-12)13-10-14(13)16(20)18(2)7-3-8-19-9-6-17-11-19/h4-6,9,11,13-14H,3,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyFTKGUCWIOFHQFD-KBPBESRZSA-N
XLogP2.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-methyl-2-(5-methylthiophen-2-yl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 95277308
trans-(1R,2R)-N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 124740368
5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166220000
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 16676768
1-(3-imidazol-1-ylpropyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 71915368
2,2-difluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(1,3-thiazol-5-yl)acetamide
CID 167920030
2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 118747353
N-(3-imidazol-1-ylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 134057571
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
N-(4-imidazol-1-ylbutyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55980807
3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea
CID 97235600
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 97071504) is trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is Cc1ccc([C@H]2C[C@@H]2C(=O)N(C)CCCn2ccnc2)s1.
What is the InChIKey of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is FTKGUCWIOFHQFD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-4-5-15(21-12)13-10-14(13)16(20)18(2)7-3-8-19-9-6-17-11-19/h4-6,9,11,13-14H,3,7-8,10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97071504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).