N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

C28H39N7OS — CID 135193673

IUPACN-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
SMILESC=C(CN(C)C(=O)C1CCN(c2nn3cc(-c4ccc(C(C)C)cc4)nc3s2)CC1)N1CCN(C)CC1
InChIInChI=1S/C28H39N7OS/c1-20(2)22-6-8-23(9-7-22)25-19-35-27(29-25)37-28(30-35)34-12-10-24(11-13-34)26(36)32(5)18-21(3)33-16-14-31(4)15-17-33/h6-9,19-20,24H,3,10-18H2,1-2,4-5H3
InChIKeySDOZESBKOJEDRJ-UHFFFAOYSA-N
MW521.74 g/mol
LogP4.02
Rot. Bonds7

About N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 135193673) has the molecular formula C28H39N7OS and a molecular weight of 521.74 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID135193673
Molecular FormulaC28H39N7OS
Molecular Weight521.74 g/mol
Exact Mass521.29
IUPAC NameN-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
SMILESC=C(CN(C)C(=O)C1CCN(c2nn3cc(-c4ccc(C(C)C)cc4)nc3s2)CC1)N1CCN(C)CC1
InChIInChI=1S/C28H39N7OS/c1-20(2)22-6-8-23(9-7-22)25-19-35-27(29-25)37-28(30-35)34-12-10-24(11-13-34)26(36)32(5)18-21(3)33-16-14-31(4)15-17-33/h6-9,19-20,24H,3,10-18H2,1-2,4-5H3
InChIKeySDOZESBKOJEDRJ-UHFFFAOYSA-N
XLogP4.02
TPSA60.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.74
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide (CID 135193673) is N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide is C=C(CN(C)C(=O)C1CCN(c2nn3cc(-c4ccc(C(C)C)cc4)nc3s2)CC1)N1CCN(C)CC1.
What is the InChIKey of N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is SDOZESBKOJEDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7OS/c1-20(2)22-6-8-23(9-7-22)25-19-35-27(29-25)37-28(30-35)34-12-10-24(11-13-34)26(36)32(5)18-21(3)33-16-14-31(4)15-17-33/h6-9,19-20,24H,3,10-18H2,1-2,4-5H3.
What are the key properties of N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide?
N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 521.74 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylpiperazin-1-yl)prop-2-enyl]-1-[6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 135193673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).