(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H35N5O5S — CID 126113328

IUPAC(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C34H35N5O5S/c1-5-36(6-2)33(41)29-21(3)35-34-38(31(29)30-24-12-8-7-11-23(24)14-16-27(30)44-4)32(40)28(45-34)20-22-13-15-25(26(19-22)39(42)43)37-17-9-10-18-37/h7-8,11-16,19-20,31H,5-6,9-10,17-18H2,1-4H3/b28-20-/t31-/m0/s1
InChIKeyPPVXQZHBMNOALA-CBPRFPNYSA-N
MW625.75 g/mol
LogP4.77
Rot. Bonds8

About (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126113328) has the molecular formula C34H35N5O5S and a molecular weight of 625.75 g/mol. Its IUPAC name is (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126113328
Molecular FormulaC34H35N5O5S
Molecular Weight625.75 g/mol
Exact Mass625.24
IUPAC Name(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C34H35N5O5S/c1-5-36(6-2)33(41)29-21(3)35-34-38(31(29)30-24-12-8-7-11-23(24)14-16-27(30)44-4)32(40)28(45-34)20-22-13-15-25(26(19-22)39(42)43)37-17-9-10-18-37/h7-8,11-16,19-20,31H,5-6,9-10,17-18H2,1-4H3/b28-20-/t31-/m0/s1
InChIKeyPPVXQZHBMNOALA-CBPRFPNYSA-N
XLogP4.77
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106451
(2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096911
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109896
(2E,5S)-N,N-diethyl-2-[(3-methoxy-4-methylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113431
4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 126103381
(2E,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103833
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096419
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098959
(2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107777
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112317

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126113328) is (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-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(N4CCCC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PPVXQZHBMNOALA-CBPRFPNYSA-N. The full InChI is InChI=1S/C34H35N5O5S/c1-5-36(6-2)33(41)29-21(3)35-34-38(31(29)30-24-12-8-7-11-23(24)14-16-27(30)44-4)32(40)28(45-34)20-22-13-15-25(26(19-22)39(42)43)37-17-9-10-18-37/h7-8,11-16,19-20,31H,5-6,9-10,17-18H2,1-4H3/b28-20-/t31-/m0/s1.
What are the key properties of (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 625.75 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126113328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).