3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one

C26H30N4O2S — CID 158039980

IUPAC3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3
InChIKeyJYBQTCITDQWXJG-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.11
Rot. Bonds9

About 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 158039980) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
PubChem CID158039980
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3
InChIKeyJYBQTCITDQWXJG-UHFFFAOYSA-N
XLogP6.11
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one with MolForge

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Related Compounds

2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]indol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
CID 11003401
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indole-3-carboxamide
CID 169551922
N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indol-3-yl]acetamide
CID 10938428
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17414450
3-(2-fluorophenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 31015966
3-(3,4-difluorophenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25371523
2-(1,2-benzoxazol-3-yl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 31519531
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazole-5-carboxamide
CID 135262681
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1,3-thiazole-5-carboxamide
CID 135262854
N-[1-(1H-indol-3-yl)hexan-2-yl]formamide;5-(5-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 142405196
[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol
CID 155467560
3-(3-Fluorophenyl)-5-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 26390624

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 158039980) is 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The InChIKey is JYBQTCITDQWXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 462.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 158039980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).