N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide

C13H23F2N3OS — CID 126823311

IUPACN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCC1CCN(CC(F)F)CC1)N1CCSCC1
InChIInChI=1S/C13H23F2N3OS/c14-12(15)10-17-3-1-11(2-4-17)9-16-13(19)18-5-7-20-8-6-18/h11-12H,1-10H2,(H,16,19)
InChIKeyBNBNFYMHQSORPU-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.72
Rot. Bonds4

About N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide

N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide (PubChem CID 126823311) has the molecular formula C13H23F2N3OS and a molecular weight of 307.41 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide
PubChem CID126823311
Molecular FormulaC13H23F2N3OS
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCC1CCN(CC(F)F)CC1)N1CCSCC1
InChIInChI=1S/C13H23F2N3OS/c14-12(15)10-17-3-1-11(2-4-17)9-16-13(19)18-5-7-20-8-6-18/h11-12H,1-10H2,(H,16,19)
InChIKeyBNBNFYMHQSORPU-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 128950604
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 124890213
2-[1-(cyclopropylmethylcarbamoyl)piperidin-4-yl]acetic acid
CID 79608907
methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate
CID 126834476
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 126453520
4-tert-butyl-N-[(1-ethylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 118688704
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-propan-2-ylacetamide
CID 129257459
4-cyclopentyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperazine-1-carboxamide
CID 99823226
N-[(2R)-2-hydroxypropyl]thiomorpholine-4-carboxamide
CID 130616990
N-(cyclopropylmethyl)-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 55793748
N-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl]acetamide
CID 106932924

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide (CID 126823311) is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide is O=C(NCC1CCN(CC(F)F)CC1)N1CCSCC1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is BNBNFYMHQSORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3OS/c14-12(15)10-17-3-1-11(2-4-17)9-16-13(19)18-5-7-20-8-6-18/h11-12H,1-10H2,(H,16,19).
What are the key properties of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide?
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 307.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 126823311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).