(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

C19H30N4O3S2 — CID 26394272

IUPAC(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2nc(C)sc2C)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H30N4O3S2/c1-13(18-14(2)27-15(3)21-18)22(4)11-17-10-20-19(23(17)8-9-26-5)28(24,25)12-16-6-7-16/h10,13,16H,6-9,11-12H2,1-5H3/t13-/m0/s1
InChIKeyRNXUCMCORMMTTG-ZDUSSCGKSA-N
MW426.61 g/mol
LogP2.98
Rot. Bonds10

About (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (PubChem CID 26394272) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
PubChem CID26394272
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2nc(C)sc2C)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C19H30N4O3S2/c1-13(18-14(2)27-15(3)21-18)22(4)11-17-10-20-19(23(17)8-9-26-5)28(24,25)12-16-6-7-16/h10,13,16H,6-9,11-12H2,1-5H3/t13-/m0/s1
InChIKeyRNXUCMCORMMTTG-ZDUSSCGKSA-N
XLogP2.98
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The IUPAC name of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (CID 26394272) is (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.
What is the SMILES notation for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The canonical SMILES for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is COCCn1c(CN(C)[C@@H](C)c2nc(C)sc2C)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The InChIKey is RNXUCMCORMMTTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-13(18-14(2)27-15(3)21-18)22(4)11-17-10-20-19(23(17)8-9-26-5)28(24,25)12-16-6-7-16/h10,13,16H,6-9,11-12H2,1-5H3/t13-/m0/s1.
What are the key properties of (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine has a molecular weight of 426.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 26394272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).