3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide

C27H31N7O3S2 — CID 174225623

IUPAC3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide
SMILESNC1CCCN(Cc2cccc(S(=O)(=O)Nc3ccc(-c4nc5c(N6CCOCC6)ncnc5s4)cc3)c2)C1
InChIInChI=1S/C27H31N7O3S2/c28-21-4-2-10-33(17-21)16-19-3-1-5-23(15-19)39(35,36)32-22-8-6-20(7-9-22)26-31-24-25(29-18-30-27(24)38-26)34-11-13-37-14-12-34/h1,3,5-9,15,18,21,32H,2,4,10-14,16-17,28H2
InChIKeyLEPCWVIOJPWIHY-UHFFFAOYSA-N
MW565.73 g/mol
LogP3.31
Rot. Bonds7

About 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide

3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide (PubChem CID 174225623) has the molecular formula C27H31N7O3S2 and a molecular weight of 565.73 g/mol. Its IUPAC name is 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide
PubChem CID174225623
Molecular FormulaC27H31N7O3S2
Molecular Weight565.73 g/mol
Exact Mass565.19
IUPAC Name3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide
SMILESNC1CCCN(Cc2cccc(S(=O)(=O)Nc3ccc(-c4nc5c(N6CCOCC6)ncnc5s4)cc3)c2)C1
InChIInChI=1S/C27H31N7O3S2/c28-21-4-2-10-33(17-21)16-19-3-1-5-23(15-19)39(35,36)32-22-8-6-20(7-9-22)26-31-24-25(29-18-30-27(24)38-26)34-11-13-37-14-12-34/h1,3,5-9,15,18,21,32H,2,4,10-14,16-17,28H2
InChIKeyLEPCWVIOJPWIHY-UHFFFAOYSA-N
XLogP3.31
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide
CID 167122293
1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
CID 174225558
1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
CID 164539293
N-[(3R)-1-[[3-[[1-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]amino]sulfanylphenyl]methyl]piperidin-3-yl]prop-2-enamide
CID 167122187
4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 164539082
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172623370
methane;4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;4-[[(3R)-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 161409547
3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297
4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 18135081
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172556647
N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
CID 171431491
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide (CID 174225623) is 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide is NC1CCCN(Cc2cccc(S(=O)(=O)Nc3ccc(-c4nc5c(N6CCOCC6)ncnc5s4)cc3)c2)C1.
What is the InChIKey of 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is LEPCWVIOJPWIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S2/c28-21-4-2-10-33(17-21)16-19-3-1-5-23(15-19)39(35,36)32-22-8-6-20(7-9-22)26-31-24-25(29-18-30-27(24)38-26)34-11-13-37-14-12-34/h1,3,5-9,15,18,21,32H,2,4,10-14,16-17,28H2.
What are the key properties of 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide?
3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 565.73 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174225623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).