[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

C24H29N5O4S — CID 70794882

IUPAC[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4cccnc4)c3N)C2)no1
InChIInChI=1S/C24H29N5O4S/c1-14(17-4-3-7-26-11-17)8-21(30)28-23-22(25)19-6-5-16(10-20(19)34-23)13-32-24(31)27-12-18-9-15(2)33-29-18/h3-4,7,9,11,14,16H,5-6,8,10,12-13,25H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyAFCSXGHCHKFYEC-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.19
Rot. Bonds8

About [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 70794882) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
PubChem CID70794882
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4cccnc4)c3N)C2)no1
InChIInChI=1S/C24H29N5O4S/c1-14(17-4-3-7-26-11-17)8-21(30)28-23-22(25)19-6-5-16(10-20(19)34-23)13-32-24(31)27-12-18-9-15(2)33-29-18/h3-4,7,9,11,14,16H,5-6,8,10,12-13,25H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyAFCSXGHCHKFYEC-UHFFFAOYSA-N
XLogP4.19
TPSA132.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate with MolForge

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Related Compounds

[(6S)-3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 70794899
[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 70794795
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
CID 66942283
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
CID 66943923
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66942912
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 66942687
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 66943581
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate
CID 71125648
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propylcarbamate
CID 71125546
[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 89294990
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 71125652
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate
CID 71125722

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The IUPAC name of [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 70794882) is [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.
What is the SMILES notation for [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4cccnc4)c3N)C2)no1.
What is the InChIKey of [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The InChIKey is AFCSXGHCHKFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14(17-4-3-7-26-11-17)8-21(30)28-23-22(25)19-6-5-16(10-20(19)34-23)13-32-24(31)27-12-18-9-15(2)33-29-18/h3-4,7,9,11,14,16H,5-6,8,10,12-13,25H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 483.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 70794882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).