N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide

C29H28N4O4S — CID 91754760

IUPACN-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccnc(N2CCOCC2)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C29H28N4O4S/c34-28(31-18-20-10-11-30-27(16-20)33-12-14-35-15-13-33)26-19-32-29(38-26)36-23-7-9-25-22(17-23)6-8-24(37-25)21-4-2-1-3-5-21/h1-5,7,9-11,16-17,19,24H,6,8,12-15,18H2,(H,31,34)
InChIKeyNMHMFDRUMIMISV-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.16
Rot. Bonds7

About N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide

N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754760) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
PubChem CID91754760
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccnc(N2CCOCC2)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C29H28N4O4S/c34-28(31-18-20-10-11-30-27(16-20)33-12-14-35-15-13-33)26-19-32-29(38-26)36-23-7-9-25-22(17-23)6-8-24(37-25)21-4-2-1-3-5-21/h1-5,7,9-11,16-17,19,24H,6,8,12-15,18H2,(H,31,34)
InChIKeyNMHMFDRUMIMISV-UHFFFAOYSA-N
XLogP5.16
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (CID 91754760) is N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is O=C(NCc1ccnc(N2CCOCC2)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
The InChIKey is NMHMFDRUMIMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c34-28(31-18-20-10-11-30-27(16-20)33-12-14-35-15-13-33)26-19-32-29(38-26)36-23-7-9-25-22(17-23)6-8-24(37-25)21-4-2-1-3-5-21/h1-5,7,9-11,16-17,19,24H,6,8,12-15,18H2,(H,31,34).
What are the key properties of N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).