(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C21H29N3O3S — CID 8622479

IUPAC(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1noc(C)c1CCC(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H29N3O3S/c1-12-16(13(2)27-24-12)7-9-19(25)22-23-20(26)18-11-14-10-15(21(3,4)5)6-8-17(14)28-18/h11,15H,6-10H2,1-5H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyPMVQUENRVMJMTF-HNNXBMFYSA-N
MW403.55 g/mol
LogP3.90
Rot. Bonds4

About (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 8622479) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID8622479
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCc1noc(C)c1CCC(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H29N3O3S/c1-12-16(13(2)27-24-12)7-9-19(25)22-23-20(26)18-11-14-10-15(21(3,4)5)6-8-17(14)28-18/h11,15H,6-10H2,1-5H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyPMVQUENRVMJMTF-HNNXBMFYSA-N
XLogP3.90
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 24553795
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153123
3-ethyl-5-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153120

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 8622479) is (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is Cc1noc(C)c1CCC(=O)NNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is PMVQUENRVMJMTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-12-16(13(2)27-24-12)7-9-19(25)22-23-20(26)18-11-14-10-15(21(3,4)5)6-8-17(14)28-18/h11,15H,6-10H2,1-5H3,(H,22,25)(H,23,26)/t15-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 403.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 8622479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).