tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate

C27H38N6O5S — CID 170736350

IUPACtert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESC/C(=N\OC(C)C1CCc2cc(/C(N)=N/CC3CNCCO3)ccc2O1)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H38N6O5S/c1-16(21-15-39-25(31-21)32-26(34)37-27(3,4)5)33-38-17(2)22-8-6-18-12-19(7-9-23(18)36-22)24(28)30-14-20-13-29-10-11-35-20/h7,9,12,15,17,20,22,29H,6,8,10-11,13-14H2,1-5H3,(H2,28,30)(H,31,32,34)/b33-16+
InChIKeyWUHUAMNLJDRMIA-MHDJOFBISA-N
MW558.71 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 170736350) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID170736350
Molecular FormulaC27H38N6O5S
Molecular Weight558.71 g/mol
Exact Mass558.26
IUPAC Nametert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESC/C(=N\OC(C)C1CCc2cc(/C(N)=N/CC3CNCCO3)ccc2O1)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H38N6O5S/c1-16(21-15-39-25(31-21)32-26(34)37-27(3,4)5)33-38-17(2)22-8-6-18-12-19(7-9-23(18)36-22)24(28)30-14-20-13-29-10-11-35-20/h7,9,12,15,17,20,22,29H,6,8,10-11,13-14H2,1-5H3,(H2,28,30)(H,31,32,34)/b33-16+
InChIKeyWUHUAMNLJDRMIA-MHDJOFBISA-N
XLogP3.71
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 170736350) is tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate is C/C(=N\OC(C)C1CCc2cc(/C(N)=N/CC3CNCCO3)ccc2O1)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is WUHUAMNLJDRMIA-MHDJOFBISA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-16(21-15-39-25(31-21)32-26(34)37-27(3,4)5)33-38-17(2)22-8-6-18-12-19(7-9-23(18)36-22)24(28)30-14-20-13-29-10-11-35-20/h7,9,12,15,17,20,22,29H,6,8,10-11,13-14H2,1-5H3,(H2,28,30)(H,31,32,34)/b33-16+.
What are the key properties of tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 558.71 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-C-methyl-N-[1-[6-[N'-(morpholin-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxy]carbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170736350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).