(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide

C18H20F2N4OS — CID 52521668

IUPAC(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide
SMILESCc1csc(CCNC(=O)[C@H](C(C)C)n2cnc3cc(F)c(F)cc32)n1
InChIInChI=1S/C18H20F2N4OS/c1-10(2)17(18(25)21-5-4-16-23-11(3)8-26-16)24-9-22-14-6-12(19)13(20)7-15(14)24/h6-10,17H,4-5H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyNTCZBXXZCGSKST-KRWDZBQOSA-N
MW378.45 g/mol
LogP3.64
Rot. Bonds6

About (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide

(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 52521668) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID52521668
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide
SMILESCc1csc(CCNC(=O)[C@H](C(C)C)n2cnc3cc(F)c(F)cc32)n1
InChIInChI=1S/C18H20F2N4OS/c1-10(2)17(18(25)21-5-4-16-23-11(3)8-26-16)24-9-22-14-6-12(19)13(20)7-15(14)24/h6-10,17H,4-5H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyNTCZBXXZCGSKST-KRWDZBQOSA-N
XLogP3.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 49019919
2-(5,6-difluorobenzimidazol-1-yl)-N-(3-methylbutyl)propanamide
CID 116620839
2-amino-4,5-difluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 63238520
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
(2R)-2-amino-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 95035833
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 39071901
1-(3,4-difluorophenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238824
2-fluoro-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 62948940
(2S)-2-(3-acetylindol-1-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 125445195
(2R)-2-(5,6-difluorobenzimidazol-1-yl)propanoic acid
CID 93312444
1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115579398
3-amino-3-hydroxyimino-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 76988677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide (CID 52521668) is (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide is Cc1csc(CCNC(=O)[C@H](C(C)C)n2cnc3cc(F)c(F)cc32)n1.
What is the InChIKey of (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is NTCZBXXZCGSKST-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c1-10(2)17(18(25)21-5-4-16-23-11(3)8-26-16)24-9-22-14-6-12(19)13(20)7-15(14)24/h6-10,17H,4-5H2,1-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide?
(2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 378.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-difluorobenzimidazol-1-yl)-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 52521668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).