N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide

C22H26N4O2S — CID 22775669

IUPACN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(N(CC)CC)cc3)nc2c1
InChIInChI=1S/C22H26N4O2S/c1-4-7-20(27)25-22(29)23-16-10-13-19-18(14-16)24-21(28-19)15-8-11-17(12-9-15)26(5-2)6-3/h8-14H,4-7H2,1-3H3,(H2,23,25,27,29)
InChIKeyIBCUKGJWIGMXDT-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.95
Rot. Bonds7

About N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide

N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide (PubChem CID 22775669) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
PubChem CID22775669
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(N(CC)CC)cc3)nc2c1
InChIInChI=1S/C22H26N4O2S/c1-4-7-20(27)25-22(29)23-16-10-13-19-18(14-16)24-21(28-19)15-8-11-17(12-9-15)26(5-2)6-3/h8-14H,4-7H2,1-3H3,(H2,23,25,27,29)
InChIKeyIBCUKGJWIGMXDT-UHFFFAOYSA-N
XLogP4.95
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]pentanamide
CID 21229547
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 21172166
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 19630862
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 1290304
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 22777282
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
CID 7325850

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide (CID 22775669) is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(N(CC)CC)cc3)nc2c1.
What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The InChIKey is IBCUKGJWIGMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-7-20(27)25-22(29)23-16-10-13-19-18(14-16)24-21(28-19)15-8-11-17(12-9-15)26(5-2)6-3/h8-14H,4-7H2,1-3H3,(H2,23,25,27,29).
What are the key properties of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide has a molecular weight of 410.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide is sourced from PubChem (CID 22775669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).