(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H33ClN4O3S — CID 126100312

IUPAC(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-4-32(5-2)28(36)25-19(3)31-29-34(26(25)20-10-12-21(30)13-11-20)27(35)23(38-29)18-22-14-15-24(37-22)33-16-8-6-7-9-17-33/h10-15,18,26H,4-9,16-17H2,1-3H3/b23-18+/t26-/m1/s1
InChIKeyBXAYOVFHTAPQNP-JNCGISBCSA-N
MW553.13 g/mol
LogP4.73
Rot. Bonds6

About (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100312) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126100312
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-4-32(5-2)28(36)25-19(3)31-29-34(26(25)20-10-12-21(30)13-11-20)27(35)23(38-29)18-22-14-15-24(37-22)33-16-8-6-7-9-17-33/h10-15,18,26H,4-9,16-17H2,1-3H3/b23-18+/t26-/m1/s1
InChIKeyBXAYOVFHTAPQNP-JNCGISBCSA-N
XLogP4.73
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092559
(2E,5R)-5-(4-chlorophenyl)-2-[[5-(diethylamino)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105104
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126104164
(2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126126188
(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098844
ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289958
(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100210
methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126199939
(2Z,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126275935
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98076977
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102250
propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126118712

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100312) is (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is BXAYOVFHTAPQNP-JNCGISBCSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-4-32(5-2)28(36)25-19(3)31-29-34(26(25)20-10-12-21(30)13-11-20)27(35)23(38-29)18-22-14-15-24(37-22)33-16-8-6-7-9-17-33/h10-15,18,26H,4-9,16-17H2,1-3H3/b23-18+/t26-/m1/s1.
What are the key properties of (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 553.13 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).