1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C19H27N5O2S2 — CID 33274379

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCSc3nnc(NC(C)C)s3)CC2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-14(2)20-18-21-22-19(28-18)27-13-8-17(25)24-11-9-23(10-12-24)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,20,21)
InChIKeyRMAMKZVWRYCWAZ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.20
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 33274379) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID33274379
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCSc3nnc(NC(C)C)s3)CC2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-14(2)20-18-21-22-19(28-18)27-13-8-17(25)24-11-9-23(10-12-24)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,20,21)
InChIKeyRMAMKZVWRYCWAZ-UHFFFAOYSA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 33348483
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220469
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18553372
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 41187429
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 33274379) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(N2CCN(C(=O)CCSc3nnc(NC(C)C)s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is RMAMKZVWRYCWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-14(2)20-18-21-22-19(28-18)27-13-8-17(25)24-11-9-23(10-12-24)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 421.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 33274379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).