tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate

C19H30N6O4S — CID 121231514

IUPACtert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate
SMILESCCC1(CCCc2cn(CCCNC(=O)OC(C)(C)C)nn2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C19H30N6O4S/c1-5-19(14(26)21-16(30)22-15(19)27)9-6-8-13-12-25(24-23-13)11-7-10-20-17(28)29-18(2,3)4/h12H,5-11H2,1-4H3,(H,20,28)(H2,21,22,26,27,30)
InChIKeySIKKRAOCLFEWFO-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.44
Rot. Bonds9

About tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate (PubChem CID 121231514) has the molecular formula C19H30N6O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate
PubChem CID121231514
Molecular FormulaC19H30N6O4S
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Nametert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate
SMILESCCC1(CCCc2cn(CCCNC(=O)OC(C)(C)C)nn2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C19H30N6O4S/c1-5-19(14(26)21-16(30)22-15(19)27)9-6-8-13-12-25(24-23-13)11-7-10-20-17(28)29-18(2,3)4/h12H,5-11H2,1-4H3,(H,20,28)(H2,21,22,26,27,30)
InChIKeySIKKRAOCLFEWFO-UHFFFAOYSA-N
XLogP1.44
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
CID 121231511
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid
CID 166495288
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
CID 154687839
CID 154687839
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
CID 140807003
ethyl 2-[1-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-4-yl]methyl]tetrazol-5-yl]acetate
CID 126666304
N-[2-[1-[3-(ethylamino)propyl]triazol-4-yl]ethyl]acetamide
CID 170201876
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate (CID 121231514) is tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate is CCC1(CCCc2cn(CCCNC(=O)OC(C)(C)C)nn2)C(=O)NC(=S)NC1=O.
What is the InChIKey of tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate?
The InChIKey is SIKKRAOCLFEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O4S/c1-5-19(14(26)21-16(30)22-15(19)27)9-6-8-13-12-25(24-23-13)11-7-10-20-17(28)29-18(2,3)4/h12H,5-11H2,1-4H3,(H,20,28)(H2,21,22,26,27,30).
What are the key properties of tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate is sourced from PubChem (CID 121231514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).