trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C18H27N3O2S — CID 95623318

IUPACtrans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ncc(CN(C)C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCCC2)s1
InChIInChI=1S/C18H27N3O2S/c1-13-19-11-14(24-13)12-20(2)17(22)15-7-3-4-8-16(15)18(23)21-9-5-6-10-21/h11,15-16H,3-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyGGXYKMNDTLJGQR-HZPDHXFCSA-N
MW349.50 g/mol
LogP2.84
Rot. Bonds4

About trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 95623318) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID95623318
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nametrans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ncc(CN(C)C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCCC2)s1
InChIInChI=1S/C18H27N3O2S/c1-13-19-11-14(24-13)12-20(2)17(22)15-7-3-4-8-16(15)18(23)21-9-5-6-10-21/h11,15-16H,3-10,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyGGXYKMNDTLJGQR-HZPDHXFCSA-N
XLogP2.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 95623318) is trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is Cc1ncc(CN(C)C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCCC2)s1.
What is the InChIKey of trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is GGXYKMNDTLJGQR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-19-11-14(24-13)12-20(2)17(22)15-7-3-4-8-16(15)18(23)21-9-5-6-10-21/h11,15-16H,3-10,12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95623318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).