(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide

C21H23N3O2S — CID 51968266

IUPAC(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NCc1ccco1
InChIInChI=1S/C21H23N3O2S/c1-15(20(25)22-14-17-10-7-13-26-17)27-21-23-18-11-5-6-12-19(18)24(21)16-8-3-2-4-9-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyZMGIRYNYJUYAGF-HNNXBMFYSA-N
MW381.50 g/mol
LogP4.14
Rot. Bonds6

About (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide

(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 51968266) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
PubChem CID51968266
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NCc1ccco1
InChIInChI=1S/C21H23N3O2S/c1-15(20(25)22-14-17-10-7-13-26-17)27-21-23-18-11-5-6-12-19(18)24(21)16-8-3-2-4-9-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyZMGIRYNYJUYAGF-HNNXBMFYSA-N
XLogP4.14
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51640061
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787157
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 41118790
(2R)-N-(furan-2-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421293
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7420505
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7420506
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-phenylsulfanylpropanamide
CID 24550978
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 47021928
2-(3-benzylquinoxalin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 46357692
(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide (CID 51968266) is (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NCc1ccco1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is ZMGIRYNYJUYAGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15(20(25)22-14-17-10-7-13-26-17)27-21-23-18-11-5-6-12-19(18)24(21)16-8-3-2-4-9-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide?
(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 381.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 51968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).