(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C21H29FN8O3S — CID 178147531

IUPAC(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4nccs4)C3)n2)CC1
InChIInChI=1S/C21H29FN8O3S/c1-28-9-4-14(5-10-28)33-21(32)26-17-3-7-23-18(25-17)30-11-6-15(22)16(13-30)29(2)20(31)27-19-24-8-12-34-19/h3,7-8,12,14-16H,4-6,9-11,13H2,1-2H3,(H,24,27,31)(H,23,25,26,32)/t15-,16+/m1/s1
InChIKeyHNPGFNHVMAGOFQ-CVEARBPZSA-N
MW492.58 g/mol
LogP2.66
Rot. Bonds5

About (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147531) has the molecular formula C21H29FN8O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178147531
Molecular FormulaC21H29FN8O3S
Molecular Weight492.58 g/mol
Exact Mass492.21
IUPAC Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4nccs4)C3)n2)CC1
InChIInChI=1S/C21H29FN8O3S/c1-28-9-4-14(5-10-28)33-21(32)26-17-3-7-23-18(25-17)30-11-6-15(22)16(13-30)29(2)20(31)27-19-24-8-12-34-19/h3,7-8,12,14-16H,4-6,9-11,13H2,1-2H3,(H,24,27,31)(H,23,25,26,32)/t15-,16+/m1/s1
InChIKeyHNPGFNHVMAGOFQ-CVEARBPZSA-N
XLogP2.66
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147531) is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4nccs4)C3)n2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is HNPGFNHVMAGOFQ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H29FN8O3S/c1-28-9-4-14(5-10-28)33-21(32)26-17-3-7-23-18(25-17)30-11-6-15(22)16(13-30)29(2)20(31)27-19-24-8-12-34-19/h3,7-8,12,14-16H,4-6,9-11,13H2,1-2H3,(H,24,27,31)(H,23,25,26,32)/t15-,16+/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).