N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide

C30H33N5O4S — CID 158094112

IUPACN-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(-c2cc3c(NCc4ccc(CO)cc4)c(C(=O)NC4CC4)cnc3cc2CO)n1
InChIInChI=1S/C30H33N5O4S/c1-2-3-10-31-29(39)26-17-40-30(35-26)22-12-23-25(11-20(22)16-37)32-14-24(28(38)34-21-8-9-21)27(23)33-13-18-4-6-19(15-36)7-5-18/h4-7,11-12,14,17,21,36-37H,2-3,8-10,13,15-16H2,1H3,(H,31,39)(H,32,33)(H,34,38)
InChIKeyUAYMJUKXYBQLSS-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.38
Rot. Bonds12

About N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide

N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 158094112) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID158094112
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC NameN-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(-c2cc3c(NCc4ccc(CO)cc4)c(C(=O)NC4CC4)cnc3cc2CO)n1
InChIInChI=1S/C30H33N5O4S/c1-2-3-10-31-29(39)26-17-40-30(35-26)22-12-23-25(11-20(22)16-37)32-14-24(28(38)34-21-8-9-21)27(23)33-13-18-4-6-19(15-36)7-5-18/h4-7,11-12,14,17,21,36-37H,2-3,8-10,13,15-16H2,1H3,(H,31,39)(H,32,33)(H,34,38)
InChIKeyUAYMJUKXYBQLSS-UHFFFAOYSA-N
XLogP4.38
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9738655, Example 146
CID 117626275
2-[3-(Cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide;ethane
CID 153543121
N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 163546531
2-[1-[3-(4-Fluorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 176193521
2-[3-(Cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
CID 153543122
2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide
CID 162072342
4-(hydroxymethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
CID 58398633
N'-[2-(2-hydroxyacetyl)-7,8-bis(hydroxymethyl)thieno[3,2-c]quinolin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 117932452
N-[2-(2-hydroxyacetyl)-7,8-bis(hydroxymethyl)thieno[3,2-c]quinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 117932464
2-amino-N-[2-(2-hydroxyacetyl)-7,8-bis(hydroxymethyl)thieno[3,2-c]quinolin-3-yl]benzamide
CID 117932465
8-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]quinoline-7-carboxamide
CID 123726326
[4-Hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 123986807

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide (CID 158094112) is N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(-c2cc3c(NCc4ccc(CO)cc4)c(C(=O)NC4CC4)cnc3cc2CO)n1.
What is the InChIKey of N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UAYMJUKXYBQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-2-3-10-31-29(39)26-17-40-30(35-26)22-12-23-25(11-20(22)16-37)32-14-24(28(38)34-21-8-9-21)27(23)33-13-18-4-6-19(15-36)7-5-18/h4-7,11-12,14,17,21,36-37H,2-3,8-10,13,15-16H2,1H3,(H,31,39)(H,32,33)(H,34,38).
What are the key properties of N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 4.38, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-[[4-(hydroxymethyl)phenyl]methylamino]quinolin-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158094112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).