(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C26H29N5O2S — CID 118460361

IUPAC(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C26H29N5O2S/c1-4-21(28)24(32)29-22-10-6-7-18-19(22)8-5-9-20(18)26-31-30-25(34-26)16-11-12-23(33-15(2)3)17(13-16)14-27/h5,8-9,11-13,15,21-22H,4,6-7,10,28H2,1-3H3,(H,29,32)/t21-,22+/m0/s1
InChIKeyYGBKFANEMYKJBM-FCHUYYIVSA-N
MW475.62 g/mol
LogP4.76
Rot. Bonds7

About (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 118460361) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID118460361
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C26H29N5O2S/c1-4-21(28)24(32)29-22-10-6-7-18-19(22)8-5-9-20(18)26-31-30-25(34-26)16-11-12-23(33-15(2)3)17(13-16)14-27/h5,8-9,11-13,15,21-22H,4,6-7,10,28H2,1-3H3,(H,29,32)/t21-,22+/m0/s1
InChIKeyYGBKFANEMYKJBM-FCHUYYIVSA-N
XLogP4.76
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide with MolForge

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Related Compounds

tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 71040803
methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetate
CID 71040769
2-amino-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 53233547
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 118460431
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid
CID 139431005
5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 139438145
5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 118460364
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;methyl 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetate
CID 159370996
2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide
CID 139438245
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 67301845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 118460361) is (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CC[C@H](N)C(=O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is YGBKFANEMYKJBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-4-21(28)24(32)29-22-10-6-7-18-19(22)8-5-9-20(18)26-31-30-25(34-26)16-11-12-23(33-15(2)3)17(13-16)14-27/h5,8-9,11-13,15,21-22H,4,6-7,10,28H2,1-3H3,(H,29,32)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 475.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 118460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).