5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

C22H30N4O4S — CID 91801219

IUPAC5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)[C@H](O)C(C)C)CC3)s2)ccn1
InChIInChI=1S/C22H30N4O4S/c1-15(2)20(27)22(29)26-10-8-25(9-11-26)14-17-4-5-18(31-17)21(28)24-13-16-6-7-23-19(12-16)30-3/h4-7,12,15,20,27H,8-11,13-14H2,1-3H3,(H,24,28)/t20-/m1/s1
InChIKeyHHUXSBMUIJXAOX-HXUWFJFHSA-N
MW446.57 g/mol
LogP1.74
Rot. Bonds8

About 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 91801219) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID91801219
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)[C@H](O)C(C)C)CC3)s2)ccn1
InChIInChI=1S/C22H30N4O4S/c1-15(2)20(27)22(29)26-10-8-25(9-11-26)14-17-4-5-18(31-17)21(28)24-13-16-6-7-23-19(12-16)30-3/h4-7,12,15,20,27H,8-11,13-14H2,1-3H3,(H,24,28)/t20-/m1/s1
InChIKeyHHUXSBMUIJXAOX-HXUWFJFHSA-N
XLogP1.74
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (CID 91801219) is 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)[C@H](O)C(C)C)CC3)s2)ccn1.
What is the InChIKey of 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is HHUXSBMUIJXAOX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15(2)20(27)22(29)26-10-8-25(9-11-26)14-17-4-5-18(31-17)21(28)24-13-16-6-7-23-19(12-16)30-3/h4-7,12,15,20,27H,8-11,13-14H2,1-3H3,(H,24,28)/t20-/m1/s1.
What are the key properties of 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91801219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).