N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C47H61N9O5S — CID 91253034

IUPACN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2.C22H29N5O3S/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-15-12-23-21(24-15)22(28)25-20-10-9-17(11-19(20)16-7-5-4-6-8-16)18-13-26(2)31(29,30)27(3)14-18/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);7,9-12,18H,4-6,8,13-14H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyZPWHDWGPBSEAET-UHFFFAOYSA-N
MW864.13 g/mol
LogP8.14
Rot. Bonds8

About N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 91253034) has the molecular formula C47H61N9O5S and a molecular weight of 864.13 g/mol. Its IUPAC name is N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID91253034
Molecular FormulaC47H61N9O5S
Molecular Weight864.13 g/mol
Exact Mass863.45
IUPAC NameN-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2.C22H29N5O3S/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-15-12-23-21(24-15)22(28)25-20-10-9-17(11-19(20)16-7-5-4-6-8-16)18-13-26(2)31(29,30)27(3)14-18/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);7,9-12,18H,4-6,8,13-14H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyZPWHDWGPBSEAET-UHFFFAOYSA-N
XLogP8.14
TPSA166.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.13
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 91253034) is N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is ZPWHDWGPBSEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.C22H29N5O3S/c1-17-12-23(26-14-17)24(30)27-22-11-10-19(20-15-28(2)25(31)29(3)16-20)13-21(22)18-8-6-4-5-7-9-18;1-15-12-23-21(24-15)22(28)25-20-10-9-17(11-19(20)16-7-5-4-6-8-16)18-13-26(2)31(29,30)27(3)14-18/h8,10-14,20,26H,4-7,9,15-16H2,1-3H3,(H,27,30);7,9-12,18H,4-6,8,13-14H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 864.13 g/mol, XLogP of 8.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-4-methyl-1H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91253034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).