(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone

C16H19N5O2S — CID 176678339

IUPAC(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
SMILESO=C(C1=CN(c2ncnc3[nH]ccc23)CCS1)N1CCC(O)CC1
InChIInChI=1S/C16H19N5O2S/c22-11-2-5-20(6-3-11)16(23)13-9-21(7-8-24-13)15-12-1-4-17-14(12)18-10-19-15/h1,4,9-11,22H,2-3,5-8H2,(H,17,18,19)
InChIKeyXPKSKXJRTCAMAQ-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.34
Rot. Bonds2

About (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone

(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone (PubChem CID 176678339) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
PubChem CID176678339
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
SMILESO=C(C1=CN(c2ncnc3[nH]ccc23)CCS1)N1CCC(O)CC1
InChIInChI=1S/C16H19N5O2S/c22-11-2-5-20(6-3-11)16(23)13-9-21(7-8-24-13)15-12-1-4-17-14(12)18-10-19-15/h1,4,9-11,22H,2-3,5-8H2,(H,17,18,19)
InChIKeyXPKSKXJRTCAMAQ-UHFFFAOYSA-N
XLogP1.34
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone with MolForge

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Related Compounds

N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
CID 176678183
N-(2,3-dihydro-1H-inden-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678475
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
N-(3-aminocyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678266
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
2,3-dihydrothiepin-7-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.9]dodecan-9-yl]methanone
CID 123687494
N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678146
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone (CID 176678339) is (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone is O=C(C1=CN(c2ncnc3[nH]ccc23)CCS1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The InChIKey is XPKSKXJRTCAMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c22-11-2-5-20(6-3-11)16(23)13-9-21(7-8-24-13)15-12-1-4-17-14(12)18-10-19-15/h1,4,9-11,22H,2-3,5-8H2,(H,17,18,19).
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone has a molecular weight of 345.43 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone is sourced from PubChem (CID 176678339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).