N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide

C27H31F3N6O3S2 — CID 138630510

IUPACN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNCCN4)ccc23)c1
InChIInChI=1S/C27H31F3N6O3S2/c28-27(29,30)41(38,39)35-10-6-20(7-11-35)36-16-22(18-2-1-3-19(13-18)25(31)40)21-5-4-17(12-24(21)36)14-34-26(37)23-15-32-8-9-33-23/h1-5,12-13,16,20,23,32-33H,6-11,14-15H2,(H2,31,40)(H,34,37)
InChIKeyOFIBTANZAMIJAK-UHFFFAOYSA-N
MW608.71 g/mol
LogP2.61
Rot. Bonds7

About N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide

N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide (PubChem CID 138630510) has the molecular formula C27H31F3N6O3S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
PubChem CID138630510
Molecular FormulaC27H31F3N6O3S2
Molecular Weight608.71 g/mol
Exact Mass608.19
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNCCN4)ccc23)c1
InChIInChI=1S/C27H31F3N6O3S2/c28-27(29,30)41(38,39)35-10-6-20(7-11-35)36-16-22(18-2-1-3-19(13-18)25(31)40)21-5-4-17(12-24(21)36)14-34-26(37)23-15-32-8-9-33-23/h1-5,12-13,16,20,23,32-33H,6-11,14-15H2,(H2,31,40)(H,34,37)
InChIKeyOFIBTANZAMIJAK-UHFFFAOYSA-N
XLogP2.61
TPSA121.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide (CID 138630510) is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide is NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNCCN4)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide?
The InChIKey is OFIBTANZAMIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S2/c28-27(29,30)41(38,39)35-10-6-20(7-11-35)36-16-22(18-2-1-3-19(13-18)25(31)40)21-5-4-17(12-24(21)36)14-34-26(37)23-15-32-8-9-33-23/h1-5,12-13,16,20,23,32-33H,6-11,14-15H2,(H2,31,40)(H,34,37).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide?
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide has a molecular weight of 608.71 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 138630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).