N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide

C24H20N6OS — CID 18342827

IUPACN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC(=O)c4cccs4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H20N6OS/c1-16(17-6-3-2-4-7-17)27-24-25-12-11-22(29-24)30-15-26-19-14-18(9-10-20(19)30)28-23(31)21-8-5-13-32-21/h2-16H,1H3,(H,28,31)(H,25,27,29)/t16-/m0/s1
InChIKeyBMQJLYZKMLDACO-INIZCTEOSA-N
MW440.53 g/mol
LogP5.30
Rot. Bonds6

About N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide

N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide (PubChem CID 18342827) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
PubChem CID18342827
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC NameN-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC(=O)c4cccs4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H20N6OS/c1-16(17-6-3-2-4-7-17)27-24-25-12-11-22(29-24)30-15-26-19-14-18(9-10-20(19)30)28-23(31)21-8-5-13-32-21/h2-16H,1H3,(H,28,31)(H,25,27,29)/t16-/m0/s1
InChIKeyBMQJLYZKMLDACO-INIZCTEOSA-N
XLogP5.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]propanamide
CID 59924879
N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]-1H-indole-2-carboxamide
CID 18375836
(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
CID 59924894
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035754
N-dimethoxyphosphoryl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine
CID 59924948
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035808
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide (CID 18342827) is N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide is C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)c4cccs4)ccc32)n1)c1ccccc1.
What is the InChIKey of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide?
The InChIKey is BMQJLYZKMLDACO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-16(17-6-3-2-4-7-17)27-24-25-12-11-22(29-24)30-15-26-19-14-18(9-10-20(19)30)28-23(31)21-8-5-13-32-21/h2-16H,1H3,(H,28,31)(H,25,27,29)/t16-/m0/s1.
What are the key properties of N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide?
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 18342827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).