N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide

C18H20ClN9O2S2 — CID 134422999

IUPACN,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(N(N)/C=N\N)cc4)o3)cc2Cl)CS1=O
InChIInChI=1S/C18H20ClN9O2S2/c1-18(8-32(29)27(2)17(20)24-18)14-12(19)7-13(31-14)16-26-25-15(30-16)10-3-5-11(6-4-10)28(22)9-23-21/h3-7,9H,8,21-22H2,1-2H3,(H2,20,24)/b23-9-/t18-,32?/m0/s1
InChIKeyQQJMMHPZMYSNFF-LUDBUPJSSA-N
MW494.01 g/mol
LogP1.84
Rot. Bonds5

About N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide

N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide (PubChem CID 134422999) has the molecular formula C18H20ClN9O2S2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide
PubChem CID134422999
Molecular FormulaC18H20ClN9O2S2
Molecular Weight494.01 g/mol
Exact Mass493.09
IUPAC NameN,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(N(N)/C=N\N)cc4)o3)cc2Cl)CS1=O
InChIInChI=1S/C18H20ClN9O2S2/c1-18(8-32(29)27(2)17(20)24-18)14-12(19)7-13(31-14)16-26-25-15(30-16)10-3-5-11(6-4-10)28(22)9-23-21/h3-7,9H,8,21-22H2,1-2H3,(H2,20,24)/b23-9-/t18-,32?/m0/s1
InChIKeyQQJMMHPZMYSNFF-LUDBUPJSSA-N
XLogP1.84
TPSA165.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide (CID 134422999) is N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide is CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(N(N)/C=N\N)cc4)o3)cc2Cl)CS1=O.
What is the InChIKey of N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide?
The InChIKey is QQJMMHPZMYSNFF-LUDBUPJSSA-N. The full InChI is InChI=1S/C18H20ClN9O2S2/c1-18(8-32(29)27(2)17(20)24-18)14-12(19)7-13(31-14)16-26-25-15(30-16)10-3-5-11(6-4-10)28(22)9-23-21/h3-7,9H,8,21-22H2,1-2H3,(H2,20,24)/b23-9-/t18-,32?/m0/s1.
What are the key properties of N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide?
N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide has a molecular weight of 494.01 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[4-[5-[5-[(5S)-3-amino-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanimidamide is sourced from PubChem (CID 134422999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).