5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide

C31H31N5O2S2 — CID 46245047

IUPAC5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1
InChIInChI=1S/C31H31N5O2S2/c1-38-17-9-14-26-27(35-29(39-26)22-10-3-2-4-11-22)28(37)33-24-13-6-5-12-23(24)30-34-25-18-21(19-32-31(25)40-30)20-36-15-7-8-16-36/h2-6,10-13,18-19H,7-9,14-17,20H2,1H3,(H,33,37)
InChIKeyMRRXPMZNBRXCPZ-UHFFFAOYSA-N
MW569.76 g/mol
LogP6.91
Rot. Bonds10

About 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide

5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46245047) has the molecular formula C31H31N5O2S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID46245047
Molecular FormulaC31H31N5O2S2
Molecular Weight569.76 g/mol
Exact Mass569.19
IUPAC Name5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1
InChIInChI=1S/C31H31N5O2S2/c1-38-17-9-14-26-27(35-29(39-26)22-10-3-2-4-11-22)28(37)33-24-13-6-5-12-23(24)30-34-25-18-21(19-32-31(25)40-30)20-36-15-7-8-16-36/h2-6,10-13,18-19H,7-9,14-17,20H2,1H3,(H,33,37)
InChIKeyMRRXPMZNBRXCPZ-UHFFFAOYSA-N
XLogP6.91
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 46245047) is 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide is COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1.
What is the InChIKey of 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MRRXPMZNBRXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S2/c1-38-17-9-14-26-27(35-29(39-26)22-10-3-2-4-11-22)28(37)33-24-13-6-5-12-23(24)30-34-25-18-21(19-32-31(25)40-30)20-36-15-7-8-16-36/h2-6,10-13,18-19H,7-9,14-17,20H2,1H3,(H,33,37).
What are the key properties of 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide?
5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 569.76 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46245047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).