(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C19H22N4OS — CID 52518088

IUPAC(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@@H](Sc1nc2ccccc2n1C)C(=O)NCc1cccnc1
InChIInChI=1S/C19H22N4OS/c1-13(2)17(18(24)21-12-14-7-6-10-20-11-14)25-19-22-15-8-4-5-9-16(15)23(19)3/h4-11,13,17H,12H2,1-3H3,(H,21,24)/t17-/m1/s1
InChIKeyRRMGYUUXPKODAO-QGZVFWFLSA-N
MW354.48 g/mol
LogP3.40
Rot. Bonds6

About (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 52518088) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID52518088
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@@H](Sc1nc2ccccc2n1C)C(=O)NCc1cccnc1
InChIInChI=1S/C19H22N4OS/c1-13(2)17(18(24)21-12-14-7-6-10-20-11-14)25-19-22-15-8-4-5-9-16(15)23(19)3/h4-11,13,17H,12H2,1-3H3,(H,21,24)/t17-/m1/s1
InChIKeyRRMGYUUXPKODAO-QGZVFWFLSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94798488
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097969
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51097964
(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 94341800
(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52508769
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215
(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52514493
(1S)-1-(1-methylbenzimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28671585

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 52518088) is (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@@H](Sc1nc2ccccc2n1C)C(=O)NCc1cccnc1.
What is the InChIKey of (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is RRMGYUUXPKODAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13(2)17(18(24)21-12-14-7-6-10-20-11-14)25-19-22-15-8-4-5-9-16(15)23(19)3/h4-11,13,17H,12H2,1-3H3,(H,21,24)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 354.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 52518088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).