2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide

C21H23N3O4S — CID 171915356

IUPAC2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NCc3csc(N4CCCC4)n3)c(=O)oc2c1
InChIInChI=1S/C21H23N3O4S/c1-13(2)27-16-6-5-14-9-17(20(26)28-18(14)10-16)19(25)22-11-15-12-29-21(23-15)24-7-3-4-8-24/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,22,25)
InChIKeyFTCUVAUSEOJHQI-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.57
Rot. Bonds6

About 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide

2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide (PubChem CID 171915356) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
PubChem CID171915356
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NCc3csc(N4CCCC4)n3)c(=O)oc2c1
InChIInChI=1S/C21H23N3O4S/c1-13(2)27-16-6-5-14-9-17(20(26)28-18(14)10-16)19(25)22-11-15-12-29-21(23-15)24-7-3-4-8-24/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,22,25)
InChIKeyFTCUVAUSEOJHQI-UHFFFAOYSA-N
XLogP3.57
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171387932
2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171914487
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
7-ethoxy-2-oxo-N-(2-piperidin-1-ylethyl)chromene-3-carboxamide
CID 5262868
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171913252
2-oxo-7-propan-2-yloxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]chromene-3-carboxamide
CID 171911394
3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
CID 171907749
2-methoxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 72840477
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 72842732

Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide?
The IUPAC name of 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide (CID 171915356) is 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide?
The canonical SMILES for 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide is CC(C)Oc1ccc2cc(C(=O)NCc3csc(N4CCCC4)n3)c(=O)oc2c1.
What is the InChIKey of 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide?
The InChIKey is FTCUVAUSEOJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(2)27-16-6-5-14-9-17(20(26)28-18(14)10-16)19(25)22-11-15-12-29-21(23-15)24-7-3-4-8-24/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,22,25).
What are the key properties of 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide?
2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide is sourced from PubChem (CID 171915356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).