N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide

C22H28N4O2S — CID 155782051

IUPACN-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
SMILESCc1cc2ncc(C(=O)NCCC(C)(C)O)c(NC(C)C)c2cc1-c1cncs1
InChIInChI=1S/C22H28N4O2S/c1-13(2)26-20-16-9-15(19-11-23-12-29-19)14(3)8-18(16)25-10-17(20)21(27)24-7-6-22(4,5)28/h8-13,28H,6-7H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyVAFMMUZMMMBMRX-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.38
Rot. Bonds7

About N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide

N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide (PubChem CID 155782051) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
PubChem CID155782051
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
SMILESCc1cc2ncc(C(=O)NCCC(C)(C)O)c(NC(C)C)c2cc1-c1cncs1
InChIInChI=1S/C22H28N4O2S/c1-13(2)26-20-16-9-15(19-11-23-12-29-19)14(3)8-18(16)25-10-17(20)21(27)24-7-6-22(4,5)28/h8-13,28H,6-7H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyVAFMMUZMMMBMRX-UHFFFAOYSA-N
XLogP4.38
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
CID 155590288
4-(ethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
CID 155781984
7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
CID 156822645
4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinoline-3-carboxamide
CID 155781980
4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
CID 158885052
N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
CID 118206307
N-[2-(propan-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 103931770
N-(3-hydroxy-3-methylbutyl)-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 155590316
7-cyano-4-(1-cyclopropylethylamino)-N-(3-hydroxy-3-methylbutyl)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693642
1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone
CID 101121898
3,4-dimethyl-N-[2-(1,3-thiazol-5-yl)ethyl]benzamide
CID 110717499
N-propan-2-yl-6-(1,3-thiazol-5-yl)pyridine-3-carboxamide
CID 110131611

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?
The IUPAC name of N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide (CID 155782051) is N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide is Cc1cc2ncc(C(=O)NCCC(C)(C)O)c(NC(C)C)c2cc1-c1cncs1.
What is the InChIKey of N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?
The InChIKey is VAFMMUZMMMBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13(2)26-20-16-9-15(19-11-23-12-29-19)14(3)8-18(16)25-10-17(20)21(27)24-7-6-22(4,5)28/h8-13,28H,6-7H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?
N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutyl)-7-methyl-4-(propan-2-ylamino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide is sourced from PubChem (CID 155782051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).