[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid

C27H28N4O3S — CID 68879852

IUPAC[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid
SMILESCc1ccc(-c2c(CNC(=O)O)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1
InChIInChI=1S/C27H28N4O3S/c1-15-5-7-16(8-6-15)23-18-11-17(25-31-22(14-35-25)24(28)32)9-10-20(18)30-21(12-27(2,3)4)19(23)13-29-26(33)34/h5-11,14,29H,12-13H2,1-4H3,(H2,28,32)(H,33,34)
InChIKeyUAHNZUBWLFAEKB-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.79
Rot. Bonds6

About [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid

[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid (PubChem CID 68879852) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid
PubChem CID68879852
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid
SMILESCc1ccc(-c2c(CNC(=O)O)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1
InChIInChI=1S/C27H28N4O3S/c1-15-5-7-16(8-6-15)23-18-11-17(25-31-22(14-35-25)24(28)32)9-10-20(18)30-21(12-27(2,3)4)19(23)13-29-26(33)34/h5-11,14,29H,12-13H2,1-4H3,(H2,28,32)(H,33,34)
InChIKeyUAHNZUBWLFAEKB-UHFFFAOYSA-N
XLogP5.79
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid with MolForge

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Related Compounds

2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
CID 68828209
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid
CID 68829049
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68919596
ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate
CID 91598264
[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68923698
2-[5-(4-carbamoyl-1,3-thiazol-2-yl)-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135286
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 116891955

Frequently Asked Questions

What is the IUPAC name of [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid (CID 68879852) is [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid is Cc1ccc(-c2c(CNC(=O)O)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1.
What is the InChIKey of [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid?
The InChIKey is UAHNZUBWLFAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-15-5-7-16(8-6-15)23-18-11-17(25-31-22(14-35-25)24(28)32)9-10-20(18)30-21(12-27(2,3)4)19(23)13-29-26(33)34/h5-11,14,29H,12-13H2,1-4H3,(H2,28,32)(H,33,34).
What are the key properties of [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid?
[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid has a molecular weight of 488.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68879852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).