(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H39N5O6S — CID 126106752

IUPAC(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-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\c3cc([N+](=O)[O-])ccc3N3CCCCCC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C33H39N5O6S/c1-6-35(7-2)32(40)29-21(3)34-33-37(30(29)25-20-24(43-4)13-15-27(25)44-5)31(39)28(45-33)19-22-18-23(38(41)42)12-14-26(22)36-16-10-8-9-11-17-36/h12-15,18-20,30H,6-11,16-17H2,1-5H3/b28-19-/t30-/m1/s1
InChIKeyNCRKNEXXVMYOOV-WWWKDLBZSA-N
MW633.77 g/mol
LogP4.41
Rot. Bonds9

About (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126106752) has the molecular formula C33H39N5O6S and a molecular weight of 633.77 g/mol. Its IUPAC name is (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126106752
Molecular FormulaC33H39N5O6S
Molecular Weight633.77 g/mol
Exact Mass633.26
IUPAC Name(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-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\c3cc([N+](=O)[O-])ccc3N3CCCCCC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C33H39N5O6S/c1-6-35(7-2)32(40)29-21(3)34-33-37(30(29)25-20-24(43-4)13-15-27(25)44-5)31(39)28(45-33)19-22-18-23(38(41)42)12-14-26(22)36-16-10-8-9-11-17-36/h12-15,18-20,30H,6-11,16-17H2,1-5H3/b28-19-/t30-/m1/s1
InChIKeyNCRKNEXXVMYOOV-WWWKDLBZSA-N
XLogP4.41
TPSA119.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126089832
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281169
(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
ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442699
ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442700
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112112
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745
(2E,5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105500
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98219742

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126106752) is (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-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\c3cc([N+](=O)[O-])ccc3N3CCCCCC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NCRKNEXXVMYOOV-WWWKDLBZSA-N. The full InChI is InChI=1S/C33H39N5O6S/c1-6-35(7-2)32(40)29-21(3)34-33-37(30(29)25-20-24(43-4)13-15-27(25)44-5)31(39)28(45-33)19-22-18-23(38(41)42)12-14-26(22)36-16-10-8-9-11-17-36/h12-15,18-20,30H,6-11,16-17H2,1-5H3/b28-19-/t30-/m1/s1.
What are the key properties of (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126106752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).