N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide

C19H20N8O2S — CID 67077781

IUPACN-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide
SMILESO=C(Nc1cnccn1)Nc1sc(-c2cncnc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H20N8O2S/c28-17(25-13-2-1-3-20-9-13)14-6-15(12-7-22-11-23-8-12)30-18(14)27-19(29)26-16-10-21-4-5-24-16/h4-8,10-11,13,20H,1-3,9H2,(H,25,28)(H2,24,26,27,29)/t13-/m0/s1
InChIKeyYZJVLNQWJPGZHN-ZDUSSCGKSA-N
MW424.49 g/mol
LogP2.12
Rot. Bonds5

About N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide

N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide (PubChem CID 67077781) has the molecular formula C19H20N8O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide
PubChem CID67077781
Molecular FormulaC19H20N8O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC NameN-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide
SMILESO=C(Nc1cnccn1)Nc1sc(-c2cncnc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H20N8O2S/c28-17(25-13-2-1-3-20-9-13)14-6-15(12-7-22-11-23-8-12)30-18(14)27-19(29)26-16-10-21-4-5-24-16/h4-8,10-11,13,20H,1-3,9H2,(H,25,28)(H2,24,26,27,29)/t13-/m0/s1
InChIKeyYZJVLNQWJPGZHN-ZDUSSCGKSA-N
XLogP2.12
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 67077304
5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
CID 11577422
(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid
CID 67077463
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11451776
2-(carbamoylamino)-5-(3-carbamoylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 44560523
2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-3-yl)thiophene-3-carboxylic acid
CID 69484253
5-(4-amino-3-fluorophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077870
2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077917
2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077447
N-pyrazin-2-ylpiperidine-3-carboxamide
CID 43616168
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide?
The IUPAC name of N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide (CID 67077781) is N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide is O=C(Nc1cnccn1)Nc1sc(-c2cncnc2)cc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide?
The InChIKey is YZJVLNQWJPGZHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N8O2S/c28-17(25-13-2-1-3-20-9-13)14-6-15(12-7-22-11-23-8-12)30-18(14)27-19(29)26-16-10-21-4-5-24-16/h4-8,10-11,13,20H,1-3,9H2,(H,25,28)(H2,24,26,27,29)/t13-/m0/s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide?
N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide is sourced from PubChem (CID 67077781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).