N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C21H24ClN5OS — CID 11618836

IUPACN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H24ClN5OS/c1-23-21-24-12-10-17(26-21)18-8-9-19(29-18)20(28)25-16(11-13-27(2)3)14-4-6-15(22)7-5-14/h4-10,12,16H,11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyUOLYTRAUGYBDOZ-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.32
Rot. Bonds8

About N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11618836) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11618836
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H24ClN5OS/c1-23-21-24-12-10-17(26-21)18-8-9-19(29-18)20(28)25-16(11-13-27(2)3)14-4-6-15(22)7-5-14/h4-10,12,16H,11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyUOLYTRAUGYBDOZ-UHFFFAOYSA-N
XLogP4.32
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11618836) is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is UOLYTRAUGYBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-23-21-24-12-10-17(26-21)18-8-9-19(29-18)20(28)25-16(11-13-27(2)3)14-4-6-15(22)7-5-14/h4-10,12,16H,11,13H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 429.98 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11618836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).