1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine

C20H31N5O3S — CID 25286472

IUPAC1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
SMILESCCn1ccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H31N5O3S/c1-3-24-9-8-21-19(24)14-23(2)12-17-11-22-20(29(26,27)15-16-6-7-16)25(17)13-18-5-4-10-28-18/h8-9,11,16,18H,3-7,10,12-15H2,1-2H3/t18-/m0/s1
InChIKeyIVTQUQVWXONNTQ-SFHVURJKSA-N
MW421.57 g/mol
LogP2.09
Rot. Bonds10

About 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine

1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine (PubChem CID 25286472) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
PubChem CID25286472
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
SMILESCCn1ccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H31N5O3S/c1-3-24-9-8-21-19(24)14-23(2)12-17-11-22-20(29(26,27)15-16-6-7-16)25(17)13-18-5-4-10-28-18/h8-9,11,16,18H,3-7,10,12-15H2,1-2H3/t18-/m0/s1
InChIKeyIVTQUQVWXONNTQ-SFHVURJKSA-N
XLogP2.09
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine (CID 25286472) is 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine is CCn1ccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The InChIKey is IVTQUQVWXONNTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-3-24-9-8-21-19(24)14-23(2)12-17-11-22-20(29(26,27)15-16-6-7-16)25(17)13-18-5-4-10-28-18/h8-9,11,16,18H,3-7,10,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine has a molecular weight of 421.57 g/mol, XLogP of 2.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 25286472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).