[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate

C23H31F3N6OS — CID 126537303

IUPAC[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N1CCN(CC(F)(F)F)CC1)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31F3N6OS/c1-2-3-6-17(13-16-14-29-19-8-5-4-7-18(16)19)30-21(33)20(27)34-22(28)32-11-9-31(10-12-32)15-23(24,25)26/h4-5,7-8,14,17,27-29H,2-3,6,9-13,15H2,1H3,(H,30,33)/b27-20-,28-22+
InChIKeyYRKXDYKCSAEVAB-KNEZJZKDSA-N
MW496.60 g/mol
LogP4.21
Rot. Bonds7

About [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate

[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate (PubChem CID 126537303) has the molecular formula C23H31F3N6OS and a molecular weight of 496.60 g/mol. Its IUPAC name is [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate.

Molecular Properties

Compound Name[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
PubChem CID126537303
Molecular FormulaC23H31F3N6OS
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N1CCN(CC(F)(F)F)CC1)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31F3N6OS/c1-2-3-6-17(13-16-14-29-19-8-5-4-7-18(16)19)30-21(33)20(27)34-22(28)32-11-9-31(10-12-32)15-23(24,25)26/h4-5,7-8,14,17,27-29H,2-3,6,9-13,15H2,1H3,(H,30,33)/b27-20-,28-22+
InChIKeyYRKXDYKCSAEVAB-KNEZJZKDSA-N
XLogP4.21
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 162623201
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
CID 145241312
N-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537326
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537367
(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
CID 126537489
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate?
The IUPAC name of [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate (CID 126537303) is [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate.
What is the SMILES notation for [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate?
The canonical SMILES for [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate is [H]/N=C(\S/C(=N/[H])N1CCN(CC(F)(F)F)CC1)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate?
The InChIKey is YRKXDYKCSAEVAB-KNEZJZKDSA-N. The full InChI is InChI=1S/C23H31F3N6OS/c1-2-3-6-17(13-16-14-29-19-8-5-4-7-18(16)19)30-21(33)20(27)34-22(28)32-11-9-31(10-12-32)15-23(24,25)26/h4-5,7-8,14,17,27-29H,2-3,6,9-13,15H2,1H3,(H,30,33)/b27-20-,28-22+.
What are the key properties of [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate?
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate has a molecular weight of 496.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate is sourced from PubChem (CID 126537303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).