N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

C25H29N5O3S — CID 169122051

IUPACN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESCC1(C)CN(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCS1(=O)=O
InChIInChI=1S/C25H29N5O3S/c1-25(2)16-30(12-13-34(25,32)33)15-17-4-3-5-20(14-17)24(31)26-21-10-8-19(9-11-21)23-27-22(28-29-23)18-6-7-18/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyCMZRKXJANYIBOV-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.61
Rot. Bonds6

About N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (PubChem CID 169122051) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
PubChem CID169122051
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESCC1(C)CN(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCS1(=O)=O
InChIInChI=1S/C25H29N5O3S/c1-25(2)16-30(12-13-34(25,32)33)15-17-4-3-5-20(14-17)24(31)26-21-10-8-19(9-11-21)23-27-22(28-29-23)18-6-7-18/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyCMZRKXJANYIBOV-UHFFFAOYSA-N
XLogP3.61
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (CID 169122051) is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is CC1(C)CN(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCS1(=O)=O.
What is the InChIKey of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The InChIKey is CMZRKXJANYIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-25(2)16-30(12-13-34(25,32)33)15-17-4-3-5-20(14-17)24(31)26-21-10-8-19(9-11-21)23-27-22(28-29-23)18-6-7-18/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide has a molecular weight of 479.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 169122051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).