N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H25N3O2S2 — CID 79382475

IUPACN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCS(=O)(=O)CC2)nc1C(C)C
InChIInChI=1S/C14H25N3O2S2/c1-4-5-15-10-12-13(11(2)3)16-14(20-12)17-6-8-21(18,19)9-7-17/h11,15H,4-10H2,1-3H3
InChIKeyOZMSAJBZWDNGAM-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.00
Rot. Bonds6

About N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 79382475) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID79382475
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCS(=O)(=O)CC2)nc1C(C)C
InChIInChI=1S/C14H25N3O2S2/c1-4-5-15-10-12-13(11(2)3)16-14(20-12)17-6-8-21(18,19)9-7-17/h11,15H,4-10H2,1-3H3
InChIKeyOZMSAJBZWDNGAM-UHFFFAOYSA-N
XLogP2.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 79382475) is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCS(=O)(=O)CC2)nc1C(C)C.
What is the InChIKey of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is OZMSAJBZWDNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-4-5-15-10-12-13(11(2)3)16-14(20-12)17-6-8-21(18,19)9-7-17/h11,15H,4-10H2,1-3H3.
What are the key properties of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 331.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 79382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).