N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide

C14H22N4O2S — CID 125155025

IUPACN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCN2CCC[C@H](CO)C2)cn1
InChIInChI=1S/C14H22N4O2S/c1-21-14-16-7-12(8-17-14)13(20)15-4-6-18-5-2-3-11(9-18)10-19/h7-8,11,19H,2-6,9-10H2,1H3,(H,15,20)/t11-/m0/s1
InChIKeyBTYIEENNBOXJOA-NSHDSACASA-N
MW310.42 g/mol
LogP0.63
Rot. Bonds6

About N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide

N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 125155025) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID125155025
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCN2CCC[C@H](CO)C2)cn1
InChIInChI=1S/C14H22N4O2S/c1-21-14-16-7-12(8-17-14)13(20)15-4-6-18-5-2-3-11(9-18)10-19/h7-8,11,19H,2-6,9-10H2,1H3,(H,15,20)/t11-/m0/s1
InChIKeyBTYIEENNBOXJOA-NSHDSACASA-N
XLogP0.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-1-methylimidazole-2-carboxamide
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CID 74239780
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 126428240
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]quinoline-6-carboxamide
CID 124754325
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1,3-benzothiazole-5-carboxamide
CID 56754635
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 118791684
3-benzyl-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176504166
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 74241302
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1-benzothiophene-5-carboxamide
CID 70709796
4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid
CID 154909295
2-cyclopropyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
CID 131915442
1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 125155025) is N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)NCCN2CCC[C@H](CO)C2)cn1.
What is the InChIKey of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BTYIEENNBOXJOA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-21-14-16-7-12(8-17-14)13(20)15-4-6-18-5-2-3-11(9-18)10-19/h7-8,11,19H,2-6,9-10H2,1H3,(H,15,20)/t11-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 125155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).