N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline

C23H33N7S — CID 46898446

IUPACN,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCN1CCN(CC2CCN(c3nn4cc(-c5ccc(N(C)C)cc5)nc4s3)CC2)CC1
InChIInChI=1S/C23H33N7S/c1-26(2)20-6-4-19(5-7-20)21-17-30-22(24-21)31-23(25-30)29-10-8-18(9-11-29)16-28-14-12-27(3)13-15-28/h4-7,17-18H,8-16H2,1-3H3
InChIKeyIDEPPGLAZSTMOT-UHFFFAOYSA-N
MW439.63 g/mol
LogP2.99
Rot. Bonds5

About N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline

N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 46898446) has the molecular formula C23H33N7S and a molecular weight of 439.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID46898446
Molecular FormulaC23H33N7S
Molecular Weight439.63 g/mol
Exact Mass439.25
IUPAC NameN,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCN1CCN(CC2CCN(c3nn4cc(-c5ccc(N(C)C)cc5)nc4s3)CC2)CC1
InChIInChI=1S/C23H33N7S/c1-26(2)20-6-4-19(5-7-20)21-17-30-22(24-21)31-23(25-30)29-10-8-18(9-11-29)16-28-14-12-27(3)13-15-28/h4-7,17-18H,8-16H2,1-3H3
InChIKeyIDEPPGLAZSTMOT-UHFFFAOYSA-N
XLogP2.99
TPSA43.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline (CID 46898446) is N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is CN1CCN(CC2CCN(c3nn4cc(-c5ccc(N(C)C)cc5)nc4s3)CC2)CC1.
What is the InChIKey of N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is IDEPPGLAZSTMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7S/c1-26(2)20-6-4-19(5-7-20)21-17-30-22(24-21)31-23(25-30)29-10-8-18(9-11-29)16-28-14-12-27(3)13-15-28/h4-7,17-18H,8-16H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline?
N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 439.63 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 46898446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).