N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide

C22H30N4O3S — CID 111867018

IUPACN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
SMILESCc1ccsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H30N4O3S/c1-15-8-11-30-19(15)13-23-21(24-14-20(27)26-22(2,3)4)25-16-6-7-17-18(12-16)29-10-5-9-28-17/h6-8,11-12H,5,9-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyPXYAZUBMJPXCEG-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.69
Rot. Bonds5

About N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide (PubChem CID 111867018) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
PubChem CID111867018
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
SMILESCc1ccsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H30N4O3S/c1-15-8-11-30-19(15)13-23-21(24-14-20(27)26-22(2,3)4)25-16-6-7-17-18(12-16)29-10-5-9-28-17/h6-8,11-12H,5,9-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyPXYAZUBMJPXCEG-UHFFFAOYSA-N
XLogP3.69
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111867055
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111867082
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-methylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111860597
N-tert-butyl-2-[[butylamino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111860512
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111866949
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
CID 111863239
4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111866841
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111494285
N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide
CID 111866664
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862722
N-tert-butyl-2-[[N'-[(4-chlorophenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111860341

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide (CID 111867018) is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide is Cc1ccsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide?
The InChIKey is PXYAZUBMJPXCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15-8-11-30-19(15)13-23-21(24-14-20(27)26-22(2,3)4)25-16-6-7-17-18(12-16)29-10-5-9-28-17/h6-8,11-12H,5,9-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide has a molecular weight of 430.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111867018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).