2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide

C18H26N4O2S2 — CID 25493457

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCCCCNc1nnc(SCC(=O)NCCCOCc2ccccc2)s1
InChIInChI=1S/C18H26N4O2S2/c1-2-3-10-20-17-21-22-18(26-17)25-14-16(23)19-11-7-12-24-13-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,19,23)(H,20,21)
InChIKeyQPPIAKCXQJGCMS-UHFFFAOYSA-N
MW394.57 g/mol
LogP3.57
Rot. Bonds13

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide (PubChem CID 25493457) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
PubChem CID25493457
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCCCCNc1nnc(SCC(=O)NCCCOCc2ccccc2)s1
InChIInChI=1S/C18H26N4O2S2/c1-2-3-10-20-17-21-22-18(26-17)25-14-16(23)19-11-7-12-24-13-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,19,23)(H,20,21)
InChIKeyQPPIAKCXQJGCMS-UHFFFAOYSA-N
XLogP3.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24592985
N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501953
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911552
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide (CID 25493457) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide is CCCCNc1nnc(SCC(=O)NCCCOCc2ccccc2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The InChIKey is QPPIAKCXQJGCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-2-3-10-20-17-21-22-18(26-17)25-14-16(23)19-11-7-12-24-13-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide has a molecular weight of 394.57 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide is sourced from PubChem (CID 25493457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).