[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C19H26N4O3S — CID 67529816

IUPAC[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Sc2nc3ccccc3n2C)CC1
InChIInChI=1S/C19H26N4O3S/c1-12(2)16(21-19(25)26)17(24)23-10-8-13(9-11-23)27-18-20-14-6-4-5-7-15(14)22(18)3/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyPBBNIECCYGYHQN-INIZCTEOSA-N
MW390.51 g/mol
LogP2.95
Rot. Bonds5

About [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 67529816) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
PubChem CID67529816
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC(Sc2nc3ccccc3n2C)CC1
InChIInChI=1S/C19H26N4O3S/c1-12(2)16(21-19(25)26)17(24)23-10-8-13(9-11-23)27-18-20-14-6-4-5-7-15(14)22(18)3/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyPBBNIECCYGYHQN-INIZCTEOSA-N
XLogP2.95
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67529442
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 45370047
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 70814798
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
[(2S)-1-[4-(N-ethyl-4-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67530463

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 67529816) is [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC(Sc2nc3ccccc3n2C)CC1.
What is the InChIKey of [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is PBBNIECCYGYHQN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-12(2)16(21-19(25)26)17(24)23-10-8-13(9-11-23)27-18-20-14-6-4-5-7-15(14)22(18)3/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
[(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 390.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)sulfanylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67529816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).