5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide

C19H24BrN5O2S — CID 55912132

IUPAC5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCN1CCN(c2cc(CNC(=O)CN(C)C(=O)c3ccc(Br)s3)ccn2)CC1
InChIInChI=1S/C19H24BrN5O2S/c1-23-7-9-25(10-8-23)17-11-14(5-6-21-17)12-22-18(26)13-24(2)19(27)15-3-4-16(20)28-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)
InChIKeyCFBWRYVOXRBYOD-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.05
Rot. Bonds6

About 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55912132) has the molecular formula C19H24BrN5O2S and a molecular weight of 466.41 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55912132
Molecular FormulaC19H24BrN5O2S
Molecular Weight466.41 g/mol
Exact Mass465.08
IUPAC Name5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCN1CCN(c2cc(CNC(=O)CN(C)C(=O)c3ccc(Br)s3)ccn2)CC1
InChIInChI=1S/C19H24BrN5O2S/c1-23-7-9-25(10-8-23)17-11-14(5-6-21-17)12-22-18(26)13-24(2)19(27)15-3-4-16(20)28-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)
InChIKeyCFBWRYVOXRBYOD-UHFFFAOYSA-N
XLogP2.05
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 86945172
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyrazol-1-ylacetamide
CID 53499617
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-phenylpropanamide
CID 120597553
1-(furan-2-ylmethyl)-1-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
CID 51084308
2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 119947480
3-(3-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55742598
1-[(2R)-1-methoxypropan-2-yl]-1-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
CID 94178037
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258993

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 55912132) is 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide is CN1CCN(c2cc(CNC(=O)CN(C)C(=O)c3ccc(Br)s3)ccn2)CC1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is CFBWRYVOXRBYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2S/c1-23-7-9-25(10-8-23)17-11-14(5-6-21-17)12-22-18(26)13-24(2)19(27)15-3-4-16(20)28-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26).
What are the key properties of 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 466.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55912132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).