1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

C19H27F3N6OS — CID 88872855

IUPAC1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESC=CC(=C)NC1CCN(C(=O)CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C19H27F3N6OS/c1-3-14(2)23-15-4-8-27(9-5-15)16(29)6-7-26-10-12-28(13-11-26)18-25-24-17(30-18)19(20,21)22/h3,15,23H,1-2,4-13H2
InChIKeyLDNMSRKPJPWNLE-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 88872855) has the molecular formula C19H27F3N6OS and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
PubChem CID88872855
Molecular FormulaC19H27F3N6OS
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESC=CC(=C)NC1CCN(C(=O)CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C19H27F3N6OS/c1-3-14(2)23-15-4-8-27(9-5-15)16(29)6-7-26-10-12-28(13-11-26)18-25-24-17(30-18)19(20,21)22/h3,15,23H,1-2,4-13H2
InChIKeyLDNMSRKPJPWNLE-UHFFFAOYSA-N
XLogP2.35
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405310
3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 131895874
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159524081
4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
CID 131918936
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
CID 91651214
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
CID 119044196
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 155503336
N-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]propanamide
CID 86799553

Frequently Asked Questions

What is the IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (CID 88872855) is 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is C=CC(=C)NC1CCN(C(=O)CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1.
What is the InChIKey of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LDNMSRKPJPWNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6OS/c1-3-14(2)23-15-4-8-27(9-5-15)16(29)6-7-26-10-12-28(13-11-26)18-25-24-17(30-18)19(20,21)22/h3,15,23H,1-2,4-13H2.
What are the key properties of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 444.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 88872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).