7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide

C21H17N5O3S2 — CID 58674864

IUPAC7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide
SMILESCOc1cc2nccc(Sc3ncc(NC(=O)Nc4ccccc4)s3)c2cc1C(N)=O
InChIInChI=1S/C21H17N5O3S2/c1-29-16-10-15-13(9-14(16)19(22)27)17(7-8-23-15)30-21-24-11-18(31-21)26-20(28)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,22,27)(H2,25,26,28)
InChIKeyOFHHBAPKRHFXIN-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.59
Rot. Bonds6

About 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide

7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide (PubChem CID 58674864) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide
PubChem CID58674864
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Name7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide
SMILESCOc1cc2nccc(Sc3ncc(NC(=O)Nc4ccccc4)s3)c2cc1C(N)=O
InChIInChI=1S/C21H17N5O3S2/c1-29-16-10-15-13(9-14(16)19(22)27)17(7-8-23-15)30-21-24-11-18(31-21)26-20(28)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,22,27)(H2,25,26,28)
InChIKeyOFHHBAPKRHFXIN-UHFFFAOYSA-N
XLogP4.59
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea
CID 22936539
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-7-methoxyquinoline-6-carboxamide
CID 142410696
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 118753337
4-(3-acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714
1-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113020117
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-phenylurea
CID 122693163
1-[2-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-pyridin-3-ylurea
CID 67202836
4-[3-[(4-fluorophenyl)carbamoyl-methylamino]-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 67304856
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
7-methoxy-4-(4-pyrazol-1-ylanilino)quinoline-6-carboxamide
CID 166521152

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide?
The IUPAC name of 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide (CID 58674864) is 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide.
What is the SMILES notation for 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide?
The canonical SMILES for 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide is COc1cc2nccc(Sc3ncc(NC(=O)Nc4ccccc4)s3)c2cc1C(N)=O.
What is the InChIKey of 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide?
The InChIKey is OFHHBAPKRHFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-29-16-10-15-13(9-14(16)19(22)27)17(7-8-23-15)30-21-24-11-18(31-21)26-20(28)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,22,27)(H2,25,26,28).
What are the key properties of 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide?
7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide is sourced from PubChem (CID 58674864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).