2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide

C29H32ClF3N4O4S — CID 66640736

IUPAC2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C29H32ClF3N4O4S/c1-16(38)13-37(14-17(2)39)15-21-6-5-7-22(10-21)26(40)35-28-25(18(3)19(4)42-28)27(41)36-34-12-20-8-9-24(30)23(11-20)29(31,32)33/h5-12,16-17,38-39H,13-15H2,1-4H3,(H,35,40)(H,36,41)/b34-12-
InChIKeyVPHDSYUECPZAML-AZQCRQQHSA-N
MW625.11 g/mol
LogP5.62
Rot. Bonds11

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 66640736) has the molecular formula C29H32ClF3N4O4S and a molecular weight of 625.11 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID66640736
Molecular FormulaC29H32ClF3N4O4S
Molecular Weight625.11 g/mol
Exact Mass624.18
IUPAC Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C29H32ClF3N4O4S/c1-16(38)13-37(14-17(2)39)15-21-6-5-7-22(10-21)26(40)35-28-25(18(3)19(4)42-28)27(41)36-34-12-20-8-9-24(30)23(11-20)29(31,32)33/h5-12,16-17,38-39H,13-15H2,1-4H3,(H,35,40)(H,36,41)/b34-12-
InChIKeyVPHDSYUECPZAML-AZQCRQQHSA-N
XLogP5.62
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.11
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 66640708
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108009
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 23107974
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 66638714
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66640541
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66638371
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23108237
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 71726501
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 66640616

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide (CID 66640736) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)c1C.
What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is VPHDSYUECPZAML-AZQCRQQHSA-N. The full InChI is InChI=1S/C29H32ClF3N4O4S/c1-16(38)13-37(14-17(2)39)15-21-6-5-7-22(10-21)26(40)35-28-25(18(3)19(4)42-28)27(41)36-34-12-20-8-9-24(30)23(11-20)29(31,32)33/h5-12,16-17,38-39H,13-15H2,1-4H3,(H,35,40)(H,36,41)/b34-12-.
What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 625.11 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 66640736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).