N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

C19H29N3O3S — CID 119611591

IUPACN-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESNCC1CCCCC1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C19H29N3O3S/c20-13-17-5-1-2-7-18(17)21-19(23)16-6-3-4-15(12-16)14-22-8-10-26(24,25)11-9-22/h3-4,6,12,17-18H,1-2,5,7-11,13-14,20H2,(H,21,23)
InChIKeyQGRMCIDUBSVADX-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.16
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (PubChem CID 119611591) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
PubChem CID119611591
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESNCC1CCCCC1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C19H29N3O3S/c20-13-17-5-1-2-7-18(17)21-19(23)16-6-3-4-15(12-16)14-22-8-10-26(24,25)11-9-22/h3-4,6,12,17-18H,1-2,5,7-11,13-14,20H2,(H,21,23)
InChIKeyQGRMCIDUBSVADX-UHFFFAOYSA-N
XLogP1.16
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (CID 119611591) is N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is NCC1CCCCC1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The InChIKey is QGRMCIDUBSVADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c20-13-17-5-1-2-7-18(17)21-19(23)16-6-3-4-15(12-16)14-22-8-10-26(24,25)11-9-22/h3-4,6,12,17-18H,1-2,5,7-11,13-14,20H2,(H,21,23).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide has a molecular weight of 379.53 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 119611591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).