(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

C22H27N3OS — CID 40716255

IUPAC(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C22H27N3OS/c1-4-25-20-13-9-8-12-19(20)24-22(25)27-17(3)21(26)23-16(2)14-15-18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyKPOXBHOOESFHSK-IAGOWNOFSA-N
MW381.55 g/mol
LogP4.67
Rot. Bonds8

About (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 40716255) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID40716255
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C22H27N3OS/c1-4-25-20-13-9-8-12-19(20)24-22(25)27-17(3)21(26)23-16(2)14-15-18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyKPOXBHOOESFHSK-IAGOWNOFSA-N
XLogP4.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
N-carbamoyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4875315
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234509
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 40716255) is (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is CCn1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2ccccc21.
What is the InChIKey of (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is KPOXBHOOESFHSK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-4-25-20-13-9-8-12-19(20)24-22(25)27-17(3)21(26)23-16(2)14-15-18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,23,26)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 381.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 40716255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).