N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

C26H29N5OS — CID 44523941

IUPACN-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C26H29N5OS/c1-18(16-31-13-11-30(2)12-14-31)26(32)27-21-9-7-19(8-10-21)20-15-24(33-17-20)25-28-22-5-3-4-6-23(22)29-25/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyBOGRAOHADMPHOY-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.78
Rot. Bonds6

About N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 44523941) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID44523941
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC NameN-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C26H29N5OS/c1-18(16-31-13-11-30(2)12-14-31)26(32)27-21-9-7-19(8-10-21)20-15-24(33-17-20)25-28-22-5-3-4-6-23(22)29-25/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyBOGRAOHADMPHOY-UHFFFAOYSA-N
XLogP4.78
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (CID 44523941) is N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is CC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is BOGRAOHADMPHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-18(16-31-13-11-30(2)12-14-31)26(32)27-21-9-7-19(8-10-21)20-15-24(33-17-20)25-28-22-5-3-4-6-23(22)29-25/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 459.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 44523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).