trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C17H21N3OS — CID 31349965

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)Nc2nc(-c3ccc[nH]3)cs2)C1(C)C
InChIInChI=1S/C17H21N3OS/c1-10(2)8-11-14(17(11,3)4)15(21)20-16-19-13(9-22-16)12-6-5-7-18-12/h5-9,11,14,18H,1-4H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyYAUAFGPTXQMMON-FZMZJTMJSA-N
MW315.44 g/mol
LogP4.32
Rot. Bonds4

About trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 31349965) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID31349965
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)Nc2nc(-c3ccc[nH]3)cs2)C1(C)C
InChIInChI=1S/C17H21N3OS/c1-10(2)8-11-14(17(11,3)4)15(21)20-16-19-13(9-22-16)12-6-5-7-18-12/h5-9,11,14,18H,1-4H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyYAUAFGPTXQMMON-FZMZJTMJSA-N
XLogP4.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 32868715
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 18151160
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
methyl 2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 141162652
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 27146998
1,1-dioxo-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]thiolane-3-carboxamide
CID 47011446
trans-(1R,3S)-N-(1H-indazol-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 97185080
(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 37012693
N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-2-thiophen-3-ylacetamide
CID 24687215
(2S)-2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butanamide
CID 35542167
(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 94211452
6-methoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 36537742

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 31349965) is trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@@H](C(=O)Nc2nc(-c3ccc[nH]3)cs2)C1(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is YAUAFGPTXQMMON-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10(2)8-11-14(17(11,3)4)15(21)20-16-19-13(9-22-16)12-6-5-7-18-12/h5-9,11,14,18H,1-4H3,(H,19,20,21)/t11-,14-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 31349965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).