(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide

C19H26N4O3S2 — CID 8568840

IUPAC(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1
InChIInChI=1S/C19H26N4O3S2/c1-4-7-20-17(25)12(3)21-16(24)10-27-19-23-22-18(26-19)15-9-13-8-11(2)5-6-14(13)28-15/h9,11-12H,4-8,10H2,1-3H3,(H,20,25)(H,21,24)/t11-,12+/m1/s1
InChIKeyMGEDTFXEHMGGQW-NEPJUHHUSA-N
MW422.58 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 8568840) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
PubChem CID8568840
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1
InChIInChI=1S/C19H26N4O3S2/c1-4-7-20-17(25)12(3)21-16(24)10-27-19-23-22-18(26-19)15-9-13-8-11(2)5-6-14(13)28-15/h9,11-12H,4-8,10H2,1-3H3,(H,20,25)(H,21,24)/t11-,12+/m1/s1
InChIKeyMGEDTFXEHMGGQW-NEPJUHHUSA-N
XLogP3.05
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide with MolForge

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Related Compounds

2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7421408
N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
N-(1,3-benzodioxol-5-yl)-2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17398597
(2S)-N-cyclopentyl-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7421388
(2R)-N-propyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 8582329
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956183
(2R)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956186
2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 84603420
(2S)-N-(2-methylpropylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25467258
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide (CID 8568840) is (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1.
What is the InChIKey of (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide?
The InChIKey is MGEDTFXEHMGGQW-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-4-7-20-17(25)12(3)21-16(24)10-27-19-23-22-18(26-19)15-9-13-8-11(2)5-6-14(13)28-15/h9,11-12H,4-8,10H2,1-3H3,(H,20,25)(H,21,24)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide has a molecular weight of 422.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8568840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).