trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

C13H18N2OS — CID 27146998

IUPACtrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nccs2)C1(C)C
InChIInChI=1S/C13H18N2OS/c1-8(2)7-9-10(13(9,3)4)11(16)15-12-14-5-6-17-12/h5-7,9-10H,1-4H3,(H,14,15,16)/t9-,10-/m1/s1
InChIKeyCCDHFOANWSVQPQ-NXEZZACHSA-N
MW250.37 g/mol
LogP3.32
Rot. Bonds3

About trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 27146998) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID27146998
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nccs2)C1(C)C
InChIInChI=1S/C13H18N2OS/c1-8(2)7-9-10(13(9,3)4)11(16)15-12-14-5-6-17-12/h5-7,9-10H,1-4H3,(H,14,15,16)/t9-,10-/m1/s1
InChIKeyCCDHFOANWSVQPQ-NXEZZACHSA-N
XLogP3.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 3164035
methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 97313167
methyl 2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 141162652
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(R)-phenyl(1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 100620867
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 878868
trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 929124
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 95579431
cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 162641020
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 927580
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 99810914

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (CID 27146998) is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)Nc2nccs2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is CCDHFOANWSVQPQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)7-9-10(13(9,3)4)11(16)15-12-14-5-6-17-12/h5-7,9-10H,1-4H3,(H,14,15,16)/t9-,10-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 27146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).