N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide

C21H25N7O2S — CID 178157862

IUPACN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide
SMILESCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cnc(Nc3ccncc3)s2)cn1
InChIInChI=1S/C21H25N7O2S/c1-28-13-16(11-24-28)25-19(29)17(10-14-4-2-3-5-14)27-20(30)18-12-23-21(31-18)26-15-6-8-22-9-7-15/h6-9,11-14,17H,2-5,10H2,1H3,(H,25,29)(H,27,30)(H,22,23,26)/t17-/m0/s1
InChIKeyMLTHMZHLBFSNJX-KRWDZBQOSA-N
MW439.55 g/mol
LogP3.33
Rot. Bonds8

About N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide

N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 178157862) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID178157862
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide
SMILESCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cnc(Nc3ccncc3)s2)cn1
InChIInChI=1S/C21H25N7O2S/c1-28-13-16(11-24-28)25-19(29)17(10-14-4-2-3-5-14)27-20(30)18-12-23-21(31-18)26-15-6-8-22-9-7-15/h6-9,11-14,17H,2-5,10H2,1H3,(H,25,29)(H,27,30)(H,22,23,26)/t17-/m0/s1
InChIKeyMLTHMZHLBFSNJX-KRWDZBQOSA-N
XLogP3.33
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide (CID 178157862) is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide is Cn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cnc(Nc3ccncc3)s2)cn1.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is MLTHMZHLBFSNJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-28-13-16(11-24-28)25-19(29)17(10-14-4-2-3-5-14)27-20(30)18-12-23-21(31-18)26-15-6-8-22-9-7-15/h6-9,11-14,17H,2-5,10H2,1H3,(H,25,29)(H,27,30)(H,22,23,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide?
N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).