N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C21H28N6O2S — CID 124726343

IUPACN-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C21H28N6O2S/c1-27-21(24-25-26-27)30-13-19(28)22-17-9-7-15(8-10-17)20(29)23-18-11-6-14-4-2-3-5-16(14)12-18/h7-10,14,16,18H,2-6,11-13H2,1H3,(H,22,28)(H,23,29)/t14-,16+,18-/m1/s1
InChIKeyBTXDLXRFQDMOMT-UWWQBHOKSA-N
MW428.56 g/mol
LogP3.03
Rot. Bonds6

About N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 124726343) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID124726343
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C21H28N6O2S/c1-27-21(24-25-26-27)30-13-19(28)22-17-9-7-15(8-10-17)20(29)23-18-11-6-14-4-2-3-5-16(14)12-18/h7-10,14,16,18H,2-6,11-13H2,1H3,(H,22,28)(H,23,29)/t14-,16+,18-/m1/s1
InChIKeyBTXDLXRFQDMOMT-UWWQBHOKSA-N
XLogP3.03
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 24621532
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24610138
N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42890430
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2479441
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617556
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 24665525

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 124726343) is N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1.
What is the InChIKey of N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is BTXDLXRFQDMOMT-UWWQBHOKSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-27-21(24-25-26-27)30-13-19(28)22-17-9-7-15(8-10-17)20(29)23-18-11-6-14-4-2-3-5-16(14)12-18/h7-10,14,16,18H,2-6,11-13H2,1H3,(H,22,28)(H,23,29)/t14-,16+,18-/m1/s1.
What are the key properties of N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 428.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 124726343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).