trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C17H24N2OS — CID 7263648

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C
InChIInChI=1S/C17H24N2OS/c1-10(2)9-11-14(17(11,3)4)15(20)19-16-18-12-7-5-6-8-13(12)21-16/h9,11,14H,5-8H2,1-4H3,(H,18,19,20)/t11-,14-/m0/s1
InChIKeyHVYQPEABVVQOSH-FZMZJTMJSA-N
MW304.46 g/mol
LogP4.20
Rot. Bonds3

About trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 7263648) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID7263648
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C
InChIInChI=1S/C17H24N2OS/c1-10(2)9-11-14(17(11,3)4)15(20)19-16-18-12-7-5-6-8-13(12)21-16/h9,11,14H,5-8H2,1-4H3,(H,18,19,20)/t11-,14-/m0/s1
InChIKeyHVYQPEABVVQOSH-FZMZJTMJSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.20
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

trans-(1S,3R)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 33041019
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 97211675
cis-(1R,3R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 51643854
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
trans-(1R,3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 27146985
cis-(1S,3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 32868715
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 27146998
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 3164035

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 7263648) is trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is HVYQPEABVVQOSH-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-10(2)9-11-14(17(11,3)4)15(20)19-16-18-12-7-5-6-8-13(12)21-16/h9,11,14H,5-8H2,1-4H3,(H,18,19,20)/t11-,14-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 304.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 7263648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).