N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide

C23H27N3O2S — CID 40598288

IUPACN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1
InChIInChI=1S/C23H27N3O2S/c1-4-6-10-21(27)26-23(29)24-18-9-7-8-17(13-18)22-25-19-14-16(15(3)5-2)11-12-20(19)28-22/h7-9,11-15H,4-6,10H2,1-3H3,(H2,24,26,27,29)/t15-/m0/s1
InChIKeyOMZARZDPASBJHA-HNNXBMFYSA-N
MW409.56 g/mol
LogP6.01
Rot. Bonds7

About N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide (PubChem CID 40598288) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
PubChem CID40598288
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1
InChIInChI=1S/C23H27N3O2S/c1-4-6-10-21(27)26-23(29)24-18-9-7-8-17(13-18)22-25-19-14-16(15(3)5-2)11-12-20(19)28-22/h7-9,11-15H,4-6,10H2,1-3H3,(H2,24,26,27,29)/t15-/m0/s1
InChIKeyOMZARZDPASBJHA-HNNXBMFYSA-N
XLogP6.01
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
CID 40600443
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 27236054
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 40598607
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 4636700
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 98095648

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide (CID 40598288) is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1.
What is the InChIKey of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide?
The InChIKey is OMZARZDPASBJHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-6-10-21(27)26-23(29)24-18-9-7-8-17(13-18)22-25-19-14-16(15(3)5-2)11-12-20(19)28-22/h7-9,11-15H,4-6,10H2,1-3H3,(H2,24,26,27,29)/t15-/m0/s1.
What are the key properties of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide?
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide has a molecular weight of 409.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 40598288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).