N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine

C22H33N3O3S — CID 25274485

IUPACN-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-12-24(19-7-4-3-5-8-19)15-20-14-23-22(29(26,27)17-18-10-11-18)25(20)16-21-9-6-13-28-21/h1,14,18-19,21H,3-13,15-17H2/t21-/m0/s1
InChIKeyFOWLVIOURJCKNA-NRFANRHFSA-N
MW419.59 g/mol
LogP3.01
Rot. Bonds9

About N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine

N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine (PubChem CID 25274485) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
PubChem CID25274485
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
SMILESC#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-12-24(19-7-4-3-5-8-19)15-20-14-23-22(29(26,27)17-18-10-11-18)25(20)16-21-9-6-13-28-21/h1,14,18-19,21H,3-13,15-17H2/t21-/m0/s1
InChIKeyFOWLVIOURJCKNA-NRFANRHFSA-N
XLogP3.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 45243274
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 28922408
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
CID 45211406
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]cyclohexanamine
CID 45247263
1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 28823524
N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
CID 28634943
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine (CID 25274485) is N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine.
What is the SMILES notation for N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The canonical SMILES for N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine is C#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1.
What is the InChIKey of N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
The InChIKey is FOWLVIOURJCKNA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-2-12-24(19-7-4-3-5-8-19)15-20-14-23-22(29(26,27)17-18-10-11-18)25(20)16-21-9-6-13-28-21/h1,14,18-19,21H,3-13,15-17H2/t21-/m0/s1.
What are the key properties of N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine?
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine has a molecular weight of 419.59 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine is sourced from PubChem (CID 25274485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).