2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C26H31N5O3S — CID 25124145

IUPAC2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(Nc3sc(-c4ccc(C(C)CO)cc4)cc3C(N)=O)n2)CC1
InChIInChI=1S/C26H31N5O3S/c1-17(16-32)19-6-8-20(9-7-19)23-14-22(25(27)34)26(35-23)29-24-5-3-4-21(28-24)15-30-10-12-31(13-11-30)18(2)33/h3-9,14,17,32H,10-13,15-16H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyIOUYYAIVBHWBSU-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.41
Rot. Bonds8

About 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 25124145) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID25124145
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(Nc3sc(-c4ccc(C(C)CO)cc4)cc3C(N)=O)n2)CC1
InChIInChI=1S/C26H31N5O3S/c1-17(16-32)19-6-8-20(9-7-19)23-14-22(25(27)34)26(35-23)29-24-5-3-4-21(28-24)15-30-10-12-31(13-11-30)18(2)33/h3-9,14,17,32H,10-13,15-16H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyIOUYYAIVBHWBSU-UHFFFAOYSA-N
XLogP3.41
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 25124145) is 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(=O)N1CCN(Cc2cccc(Nc3sc(-c4ccc(C(C)CO)cc4)cc3C(N)=O)n2)CC1.
What is the InChIKey of 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is IOUYYAIVBHWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-17(16-32)19-6-8-20(9-7-19)23-14-22(25(27)34)26(35-23)29-24-5-3-4-21(28-24)15-30-10-12-31(13-11-30)18(2)33/h3-9,14,17,32H,10-13,15-16H2,1-2H3,(H2,27,34)(H,28,29).
What are the key properties of 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 25124145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).