(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide

C21H23FN4O3 — CID 41181659

IUPAC(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
SMILESCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C21H23FN4O3/c1-3-4-17(26-21(28)23-12-14-5-7-15(22)8-6-14)20(27)25-16-9-10-19-18(11-16)24-13(2)29-19/h5-11,17H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,28)/t17-/m0/s1
InChIKeyABSDKEUHDPTCRA-KRWDZBQOSA-N
MW398.44 g/mol
LogP3.88
Rot. Bonds7

About (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide

(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide (PubChem CID 41181659) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
PubChem CID41181659
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
SMILESCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C21H23FN4O3/c1-3-4-17(26-21(28)23-12-14-5-7-15(22)8-6-14)20(27)25-16-9-10-19-18(11-16)24-13(2)29-19/h5-11,17H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,28)/t17-/m0/s1
InChIKeyABSDKEUHDPTCRA-KRWDZBQOSA-N
XLogP3.88
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(1H-indazol-5-yl)pentanamide
CID 71943301
N-(4-chloro-3-cyanophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55541822
methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate
CID 55556722
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(6-methoxy-3-pyridinyl)pentanamide
CID 24605807
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-methoxy-3-sulfamoylphenyl)pentanamide
CID 24634494
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[3-(pyridin-2-ylmethoxy)phenyl]pentanamide
CID 55679433
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 43066891
4-(acetamidomethyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304149
N-[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]methyl]phenyl]furan-2-carboxamide
CID 46401280
2-[(4-bromophenyl)methylcarbamoylamino]-N-(2-tert-butyl-3H-benzimidazol-5-yl)pentanamide
CID 166391911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide (CID 41181659) is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide is CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc2oc(C)nc2c1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide?
The InChIKey is ABSDKEUHDPTCRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-3-4-17(26-21(28)23-12-14-5-7-15(22)8-6-14)20(27)25-16-9-10-19-18(11-16)24-13(2)29-19/h5-11,17H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide?
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide has a molecular weight of 398.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide is sourced from PubChem (CID 41181659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).