3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C28H31N5O3S — CID 156775171

IUPAC3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)snc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-19(21-5-3-2-4-6-21)15-23(34)32-13-11-28(36,12-14-32)17-33-18-30-24-25(27(33)35)31-37-26(24)22-9-7-20(16-29)8-10-22/h2-10,18-19,36H,11-17,29H2,1H3
InChIKeyDGHHKYRAQIXYRC-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.53
Rot. Bonds7

About 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775171) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
PubChem CID156775171
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)snc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-19(21-5-3-2-4-6-21)15-23(34)32-13-11-28(36,12-14-32)17-33-18-30-24-25(27(33)35)31-37-26(24)22-9-7-20(16-29)8-10-22/h2-10,18-19,36H,11-17,29H2,1H3
InChIKeyDGHHKYRAQIXYRC-UHFFFAOYSA-N
XLogP3.53
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775171) is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)snc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The InChIKey is DGHHKYRAQIXYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-19(21-5-3-2-4-6-21)15-23(34)32-13-11-28(36,12-14-32)17-33-18-30-24-25(27(33)35)31-37-26(24)22-9-7-20(16-29)8-10-22/h2-10,18-19,36H,11-17,29H2,1H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 517.66 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).