tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate

C15H21N7O3S2 — CID 18953798

IUPACtert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C15H21N7O3S2/c1-15(2,3)25-14(24)19-4-10(23)18-5-11-20-8(6-26-11)9-7-27-13(21-9)22-12(16)17/h6-7H,4-5H2,1-3H3,(H,18,23)(H,19,24)(H4,16,17,21,22)
InChIKeyPVXSTDPIIILZHV-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.31
Rot. Bonds6

About tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 18953798) has the molecular formula C15H21N7O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID18953798
Molecular FormulaC15H21N7O3S2
Molecular Weight411.51 g/mol
Exact Mass411.11
IUPAC Nametert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C15H21N7O3S2/c1-15(2,3)25-14(24)19-4-10(23)18-5-11-20-8(6-26-11)9-7-27-13(21-9)22-12(16)17/h6-7H,4-5H2,1-3H3,(H,18,23)(H,19,24)(H4,16,17,21,22)
InChIKeyPVXSTDPIIILZHV-UHFFFAOYSA-N
XLogP1.31
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate (CID 18953798) is tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is PVXSTDPIIILZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O3S2/c1-15(2,3)25-14(24)19-4-10(23)18-5-11-20-8(6-26-11)9-7-27-13(21-9)22-12(16)17/h6-7H,4-5H2,1-3H3,(H,18,23)(H,19,24)(H4,16,17,21,22).
What are the key properties of tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 411.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18953798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).