(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

C22H22N6O2S — CID 70693017

IUPAC(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIInChI=1S/C22H22N6O2S/c1-28-12-17(10-26-28)16-8-20(21(29)24-9-16)27-22(30)19(7-15-5-3-2-4-6-15)23-11-18-13-31-14-25-18/h2-6,8-10,12-14,19,23H,7,11H2,1H3,(H,24,29)(H,27,30)/t19-/m0/s1
InChIKeyYQNXDEQPYRYJGP-IBGZPJMESA-N
MW434.53 g/mol
LogP2.57
Rot. Bonds8

About (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 70693017) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID70693017
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIInChI=1S/C22H22N6O2S/c1-28-12-17(10-26-28)16-8-20(21(29)24-9-16)27-22(30)19(7-15-5-3-2-4-6-15)23-11-18-13-31-14-25-18/h2-6,8-10,12-14,19,23H,7,11H2,1H3,(H,24,29)(H,27,30)/t19-/m0/s1
InChIKeyYQNXDEQPYRYJGP-IBGZPJMESA-N
XLogP2.57
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 70693017) is (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is Cn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1.
What is the InChIKey of (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is YQNXDEQPYRYJGP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-28-12-17(10-26-28)16-8-20(21(29)24-9-16)27-22(30)19(7-15-5-3-2-4-6-15)23-11-18-13-31-14-25-18/h2-6,8-10,12-14,19,23H,7,11H2,1H3,(H,24,29)(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 434.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 70693017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).