N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide

C19H28N6O2S — CID 175643231

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
SMILESCCCN1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C1
InChIInChI=1S/C19H28N6O2S/c1-4-5-24-8-13-6-15(16(26)7-14(13)9-24)21-18(27)17-11(2)12(3)28-19(17)25-10-20-22-23-25/h10,13-16,26H,4-9H2,1-3H3,(H,21,27)/t13-,14+,15-,16-/m0/s1
InChIKeyGXEZXWMHTKMHKE-FZKCQIBNSA-N
MW404.54 g/mol
LogP1.55
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide (PubChem CID 175643231) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
PubChem CID175643231
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
SMILESCCCN1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C1
InChIInChI=1S/C19H28N6O2S/c1-4-5-24-8-13-6-15(16(26)7-14(13)9-24)21-18(27)17-11(2)12(3)28-19(17)25-10-20-22-23-25/h10,13-16,26H,4-9H2,1-3H3,(H,21,27)/t13-,14+,15-,16-/m0/s1
InChIKeyGXEZXWMHTKMHKE-FZKCQIBNSA-N
XLogP1.55
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39315561
N-[[(2R)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39315566
N-((tetrahydrofuran-2-yl)methyl)-2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 42653938
(rel-(1R,5R,6S,7S)-3-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl)methanol formate
CID 163313037
rel-(3aS,5R,6R,7aR)-2-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]carbonyl}-6-methoxy-N,N-dimethyloctahydro-1H-isoindol-5-amine
CID 172661760

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide (CID 175643231) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide is CCCN1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide?
The InChIKey is GXEZXWMHTKMHKE-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-4-5-24-8-13-6-15(16(26)7-14(13)9-24)21-18(27)17-11(2)12(3)28-19(17)25-10-20-22-23-25/h10,13-16,26H,4-9H2,1-3H3,(H,21,27)/t13-,14+,15-,16-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide is sourced from PubChem (CID 175643231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).