N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide

C14H15N5O2S — CID 10639189

IUPACN-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)-c1nc(N=C(N)N)sc1CCO2
InChIInChI=1S/C14H15N5O2S/c1-7(20)17-8-2-3-10-9(6-8)12-11(4-5-21-10)22-14(18-12)19-13(15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyQPIACSMNWCXLPR-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.61
Rot. Bonds2

About N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide

N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide (PubChem CID 10639189) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
PubChem CID10639189
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC NameN-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)-c1nc(N=C(N)N)sc1CCO2
InChIInChI=1S/C14H15N5O2S/c1-7(20)17-8-2-3-10-9(6-8)12-11(4-5-21-10)22-14(18-12)19-13(15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyQPIACSMNWCXLPR-UHFFFAOYSA-N
XLogP1.61
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.61
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-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate
CID 53234422
8-acetamido-1-phenyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 58859508
2-(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82246653
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile
CID 82249737
9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 71714712
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-[5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-3-pyridinyl]acetamide
CID 134434426
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)urea
CID 25352937
N-(5H-chromeno[3,4-c]pyridin-8-yl)acetamide
CID 78320119

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide (CID 10639189) is N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide is CC(=O)Nc1ccc2c(c1)-c1nc(N=C(N)N)sc1CCO2.
What is the InChIKey of N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide?
The InChIKey is QPIACSMNWCXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-7(20)17-8-2-3-10-9(6-8)12-11(4-5-21-10)22-14(18-12)19-13(15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide?
N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide is sourced from PubChem (CID 10639189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).