(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine

C19H28N4O3S — CID 42528647

IUPAC(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2ccccn2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H28N4O3S/c1-15(18-6-4-5-9-20-18)22(2)13-17-12-21-19(23(17)10-11-26-3)27(24,25)14-16-7-8-16/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyFPSMWVDJATVBIM-HNNXBMFYSA-N
MW392.53 g/mol
LogP2.30
Rot. Bonds10

About (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine

(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine (PubChem CID 42528647) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
PubChem CID42528647
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2ccccn2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H28N4O3S/c1-15(18-6-4-5-9-20-18)22(2)13-17-12-21-19(23(17)10-11-26-3)27(24,25)14-16-7-8-16/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyFPSMWVDJATVBIM-HNNXBMFYSA-N
XLogP2.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine?
The IUPAC name of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine (CID 42528647) is (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine?
The canonical SMILES for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine is COCCn1c(CN(C)[C@@H](C)c2ccccn2)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine?
The InChIKey is FPSMWVDJATVBIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-15(18-6-4-5-9-20-18)22(2)13-17-12-21-19(23(17)10-11-26-3)27(24,25)14-16-7-8-16/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine?
(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine has a molecular weight of 392.53 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine is sourced from PubChem (CID 42528647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).