4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

C20H21N5O3S2 — CID 58337791

IUPAC4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O
InChIInChI=1S/C20H21N5O3S2/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyMQWJWQYPBNNNSX-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.22
Rot. Bonds5

About 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58337791) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58337791
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O
InChIInChI=1S/C20H21N5O3S2/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyMQWJWQYPBNNNSX-UHFFFAOYSA-N
XLogP4.22
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 58337791) is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.
What is the InChIKey of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MQWJWQYPBNNNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58337791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).