(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide

C15H27N3O2S — CID 126712445

IUPAC(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
SMILESCCC1CCC[C@@H]2SCC[C@H](NC(=O)[C@H](C)NC)C(=O)N12
InChIInChI=1S/C15H27N3O2S/c1-4-11-6-5-7-13-18(11)15(20)12(8-9-21-13)17-14(19)10(2)16-3/h10-13,16H,4-9H2,1-3H3,(H,17,19)/t10-,11?,12-,13-/m0/s1
InChIKeyAQGXDVPVFZBRCH-RKLVZMDXSA-N
MW313.47 g/mol
LogP1.33
Rot. Bonds4

About (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide

(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide (PubChem CID 126712445) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
PubChem CID126712445
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
SMILESCCC1CCC[C@@H]2SCC[C@H](NC(=O)[C@H](C)NC)C(=O)N12
InChIInChI=1S/C15H27N3O2S/c1-4-11-6-5-7-13-18(11)15(20)12(8-9-21-13)17-14(19)10(2)16-3/h10-13,16H,4-9H2,1-3H3,(H,17,19)/t10-,11?,12-,13-/m0/s1
InChIKeyAQGXDVPVFZBRCH-RKLVZMDXSA-N
XLogP1.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(4S,7R,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 144636437
(2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
CID 174163842
8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155126098
(2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[2-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane
CID 158450317
(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride
CID 175171672
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
(2S)-N-[(4S,7R,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide
CID 59083005
(2S)-N-[(4S,7S,9aS)-7-acetyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide
CID 167001964
(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146642667
8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155126088
(4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]phenyl]ethyl]phenyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
CID 159456043
(2S)-N-[(4S,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide;carbon dioxide
CID 157173620

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide (CID 126712445) is (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide is CCC1CCC[C@@H]2SCC[C@H](NC(=O)[C@H](C)NC)C(=O)N12.
What is the InChIKey of (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?
The InChIKey is AQGXDVPVFZBRCH-RKLVZMDXSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-11-6-5-7-13-18(11)15(20)12(8-9-21-13)17-14(19)10(2)16-3/h10-13,16H,4-9H2,1-3H3,(H,17,19)/t10-,11?,12-,13-/m0/s1.
What are the key properties of (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?
(2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide has a molecular weight of 313.47 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,10aS)-7-ethyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 126712445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).