N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C27H30N4O2S — CID 142286586

IUPACN-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)N(C(C)C)CN3)cc1
InChIInChI=1S/C27H30N4O2S/c1-18(2)31-17-29-23-10-7-21(15-25(23)31)30-12-13-33-26-14-20(6-11-24(26)30)27(32)28-16-19-4-8-22(34-3)9-5-19/h4-11,14-15,18,29H,12-13,16-17H2,1-3H3,(H,28,32)
InChIKeyOCVMUMBBKWAPLQ-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.47
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 142286586) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID142286586
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)N(C(C)C)CN3)cc1
InChIInChI=1S/C27H30N4O2S/c1-18(2)31-17-29-23-10-7-21(15-25(23)31)30-12-13-33-26-14-20(6-11-24(26)30)27(32)28-16-19-4-8-22(34-3)9-5-19/h4-11,14-15,18,29H,12-13,16-17H2,1-3H3,(H,28,32)
InChIKeyOCVMUMBBKWAPLQ-UHFFFAOYSA-N
XLogP5.47
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286323
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
CID 20947701
4-(4-methylnaphthalen-1-yl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253925

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 142286586) is N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2ccc3c(c2)N(C(C)C)CN3)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is OCVMUMBBKWAPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-18(2)31-17-29-23-10-7-21(15-25(23)31)30-12-13-33-26-14-20(6-11-24(26)30)27(32)28-16-19-4-8-22(34-3)9-5-19/h4-11,14-15,18,29H,12-13,16-17H2,1-3H3,(H,28,32).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 142286586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).