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

C13H22F3N3OS — CID 100702160

IUPAC(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS/c1-10-3-6-21-7-5-19(10)12(20)17-11-2-4-18(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyXFVIAEZOHZXBBR-QWRGUYRKSA-N
MW325.40 g/mol
LogP2.16
Rot. Bonds2

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

(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide (PubChem CID 100702160) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
PubChem CID100702160
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3OS/c1-10-3-6-21-7-5-19(10)12(20)17-11-2-4-18(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyXFVIAEZOHZXBBR-QWRGUYRKSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 129434738
(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 100660589
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91662621
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
CID 126774083
(5S)-5-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazepane-4-carboxamide
CID 99832212
4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol
CID 75378829
(5R)-5-methyl-N-[(6R)-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide
CID 129399870
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide (CID 100702160) is (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)N[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide?
The InChIKey is XFVIAEZOHZXBBR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-10-3-6-21-7-5-19(10)12(20)17-11-2-4-18(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 100702160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).