N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

C30H29FN4O4S — CID 10311971

IUPACN-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2nc(C)sc2-c2ccc(F)cc2)C(C)CNc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C30H29FN4O4S/c1-18(16-32-30-34-23-7-5-6-8-24(23)39-30)35(17-20-9-14-25(37-3)26(15-20)38-4)29(36)27-28(40-19(2)33-27)21-10-12-22(31)13-11-21/h5-15,18H,16-17H2,1-4H3,(H,32,34)
InChIKeyRSXIJHUXVGKNCQ-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.56
Rot. Bonds10

About N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 10311971) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID10311971
Molecular FormulaC30H29FN4O4S
Molecular Weight560.65 g/mol
Exact Mass560.19
IUPAC NameN-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2nc(C)sc2-c2ccc(F)cc2)C(C)CNc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C30H29FN4O4S/c1-18(16-32-30-34-23-7-5-6-8-24(23)39-30)35(17-20-9-14-25(37-3)26(15-20)38-4)29(36)27-28(40-19(2)33-27)21-10-12-22(31)13-11-21/h5-15,18H,16-17H2,1-4H3,(H,32,34)
InChIKeyRSXIJHUXVGKNCQ-UHFFFAOYSA-N
XLogP6.56
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110648795
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide
CID 67232298
N-(2-amino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 67394681
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 140567601
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954
N-(2-aminoethyl)-N-benzyl-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 68727708
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132718101

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 10311971) is N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CN(C(=O)c2nc(C)sc2-c2ccc(F)cc2)C(C)CNc2nc3ccccc3o2)cc1OC.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is RSXIJHUXVGKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-18(16-32-30-34-23-7-5-6-8-24(23)39-30)35(17-20-9-14-25(37-3)26(15-20)38-4)29(36)27-28(40-19(2)33-27)21-10-12-22(31)13-11-21/h5-15,18H,16-17H2,1-4H3,(H,32,34).
What are the key properties of N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-ylamino)propan-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10311971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).