N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide

C15H28N2O2S — CID 124890213

IUPACN-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)[C@@H]1OCCC[C@H]1CNC(=O)N1CCCSCC1
InChIInChI=1S/C15H28N2O2S/c1-12(2)14-13(5-3-8-19-14)11-16-15(18)17-6-4-9-20-10-7-17/h12-14H,3-11H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyPMYQNVZGFFHCHU-KBPBESRZSA-N
MW300.47 g/mol
LogP2.59
Rot. Bonds3

About N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide

N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 124890213) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID124890213
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)[C@@H]1OCCC[C@H]1CNC(=O)N1CCCSCC1
InChIInChI=1S/C15H28N2O2S/c1-12(2)14-13(5-3-8-19-14)11-16-15(18)17-6-4-9-20-10-7-17/h12-14H,3-11H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyPMYQNVZGFFHCHU-KBPBESRZSA-N
XLogP2.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

1-[(2-propan-2-yloxan-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005273
2-(cyclopropylmethylamino)-N-[(2-propan-2-yloxan-3-yl)methyl]acetamide
CID 119819575
1-amino-N-[(2-propan-2-yloxan-3-yl)methyl]cyclopropane-1-carboxamide
CID 119819545
(2S)-2-amino-N-[(2-propan-2-yloxan-3-yl)methyl]propanamide;hydrochloride
CID 119344063
3-amino-2-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]butanamide;hydrochloride
CID 120502267
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
1-propan-2-yl-3-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 128997473
4-amino-N-[(2-propan-2-yloxan-3-yl)methyl]pentanamide;hydrochloride
CID 120564004
N-ethyl-4-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methylamino]piperidine-1-carboxamide
CID 128995387
2-amino-3-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pentanamide;hydrochloride
CID 119819588
N-[(2-methyloxolan-3-yl)methyl]azepane-1-carboxamide
CID 114105361
N-[[2-(hydroxymethyl)cyclopentyl]methyl]pyrrolidine-1-carboxamide
CID 79162228

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 124890213) is N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide is CC(C)[C@@H]1OCCC[C@H]1CNC(=O)N1CCCSCC1.
What is the InChIKey of N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is PMYQNVZGFFHCHU-KBPBESRZSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-12(2)14-13(5-3-8-19-14)11-16-15(18)17-6-4-9-20-10-7-17/h12-14H,3-11H2,1-2H3,(H,16,18)/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide?
N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 300.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124890213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).