tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate

C19H31N5O4S3 — CID 22726875

IUPACtert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(CSCCNC(=O)OC(C)(C)C)c(SC#N)s1
InChIInChI=1S/C19H31N5O4S3/c1-18(2,3)27-16(25)22-8-7-21-15-24-13(14(31-15)30-12-20)11-29-10-9-23-17(26)28-19(4,5)6/h7-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeySZBSMPZJKRCXSL-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.41
Rot. Bonds10

About tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate (PubChem CID 22726875) has the molecular formula C19H31N5O4S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate
PubChem CID22726875
Molecular FormulaC19H31N5O4S3
Molecular Weight489.69 g/mol
Exact Mass489.15
IUPAC Nametert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(CSCCNC(=O)OC(C)(C)C)c(SC#N)s1
InChIInChI=1S/C19H31N5O4S3/c1-18(2,3)27-16(25)22-8-7-21-15-24-13(14(31-15)30-12-20)11-29-10-9-23-17(26)28-19(4,5)6/h7-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeySZBSMPZJKRCXSL-UHFFFAOYSA-N
XLogP4.41
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate (CID 22726875) is tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(CSCCNC(=O)OC(C)(C)C)c(SC#N)s1.
What is the InChIKey of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?
The InChIKey is SZBSMPZJKRCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S3/c1-18(2,3)27-16(25)22-8-7-21-15-24-13(14(31-15)30-12-20)11-29-10-9-23-17(26)28-19(4,5)6/h7-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate has a molecular weight of 489.69 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-thiocyanato-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 22726875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).