(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide

C14H24F3N3OS — CID 99832603

IUPAC(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NC[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3OS/c1-11-3-6-22-7-5-20(11)13(21)18-8-12-2-4-19(9-12)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyWMUTYQHOWYQFJY-NWDGAFQWSA-N
MW339.43 g/mol
LogP2.41
Rot. Bonds3

About (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99832603) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID99832603
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)NC[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3OS/c1-11-3-6-22-7-5-20(11)13(21)18-8-12-2-4-19(9-12)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyWMUTYQHOWYQFJY-NWDGAFQWSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71920197
1-(2-Methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71990545
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 71990547
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 91652527
5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 91652528
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090579
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090580
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090581
(2R)-2-ethyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582552
(2S)-2-ethyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582553
(2R)-2-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582554

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 99832603) is (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)NC[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is WMUTYQHOWYQFJY-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-11-3-6-22-7-5-20(11)13(21)18-8-12-2-4-19(9-12)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99832603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).