trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide

C18H22N4O3 — CID 100654792

IUPACtrans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H22N4O3/c1-19-17(23)13-9-5-6-10-14(13)20-18(24)21-16-11-15(25-22-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,23)(H2,20,21,22,24)/t13-,14-/m0/s1
InChIKeyZWTDFFYXNUSBAI-KBPBESRZSA-N
MW342.40 g/mol
LogP2.77
Rot. Bonds4

About trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide

trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 100654792) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID100654792
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametrans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H22N4O3/c1-19-17(23)13-9-5-6-10-14(13)20-18(24)21-16-11-15(25-22-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,23)(H2,20,21,22,24)/t13-,14-/m0/s1
InChIKeyZWTDFFYXNUSBAI-KBPBESRZSA-N
XLogP2.77
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide (CID 100654792) is trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide is CNC(=O)[C@H]1CCCC[C@@H]1NC(=O)Nc1cc(-c2ccccc2)on1.
What is the InChIKey of trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is ZWTDFFYXNUSBAI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-19-17(23)13-9-5-6-10-14(13)20-18(24)21-16-11-15(25-22-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,19,23)(H2,20,21,22,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 100654792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).