[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid

C27H33N7O4S — CID 145488707

IUPAC[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid
SMILESCC1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)O)nc2)C(=O)Nc2nccs2)CC1
InChIInChI=1S/C27H33N7O4S/c1-19-9-14-33(15-10-19)12-4-13-34(26(36)32-25-28-11-16-39-25)18-20-7-8-23(29-17-20)24(35)30-21-5-2-3-6-22(21)31-27(37)38/h2-3,5-8,11,16-17,19,31H,4,9-10,12-15,18H2,1H3,(H,30,35)(H,37,38)(H,28,32,36)
InChIKeyBQGOTTBQCHLRND-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.04
Rot. Bonds10

About [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid

[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid (PubChem CID 145488707) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid
PubChem CID145488707
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid
SMILESCC1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)O)nc2)C(=O)Nc2nccs2)CC1
InChIInChI=1S/C27H33N7O4S/c1-19-9-14-33(15-10-19)12-4-13-34(26(36)32-25-28-11-16-39-25)18-20-7-8-23(29-17-20)24(35)30-21-5-2-3-6-22(21)31-27(37)38/h2-3,5-8,11,16-17,19,31H,4,9-10,12-15,18H2,1H3,(H,30,35)(H,37,38)(H,28,32,36)
InChIKeyBQGOTTBQCHLRND-UHFFFAOYSA-N
XLogP5.04
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?
The IUPAC name of [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid (CID 145488707) is [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?
The canonical SMILES for [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid is CC1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)O)nc2)C(=O)Nc2nccs2)CC1.
What is the InChIKey of [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?
The InChIKey is BQGOTTBQCHLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-19-9-14-33(15-10-19)12-4-13-34(26(36)32-25-28-11-16-39-25)18-20-7-8-23(29-17-20)24(35)30-21-5-2-3-6-22(21)31-27(37)38/h2-3,5-8,11,16-17,19,31H,4,9-10,12-15,18H2,1H3,(H,30,35)(H,37,38)(H,28,32,36).
What are the key properties of [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid?
[2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid has a molecular weight of 551.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[[3-(4-methylpiperidin-1-yl)propyl-(1,3-thiazol-2-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 145488707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).