N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide

C21H25N7O2S — CID 142256642

IUPACN-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3csc4ccccc34)n[nH]2)CC1
InChIInChI=1S/C21H25N7O2S/c22-21(23)25-10-19(29)24-11-20(30)28-7-5-13(6-8-28)16-9-17(27-26-16)15-12-31-18-4-2-1-3-14(15)18/h1-4,9,12-13H,5-8,10-11H2,(H,24,29)(H,26,27)(H4,22,23,25)
InChIKeyVFWLXSRHFNGGRR-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.39
Rot. Bonds6

About N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide

N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide (PubChem CID 142256642) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
PubChem CID142256642
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC NameN-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3csc4ccccc34)n[nH]2)CC1
InChIInChI=1S/C21H25N7O2S/c22-21(23)25-10-19(29)24-11-20(30)28-7-5-13(6-8-28)16-9-17(27-26-16)15-12-31-18-4-2-1-3-14(15)18/h1-4,9,12-13H,5-8,10-11H2,(H,24,29)(H,26,27)(H4,22,23,25)
InChIKeyVFWLXSRHFNGGRR-UHFFFAOYSA-N
XLogP1.39
TPSA142.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.39
H-Bond Donors ≤ 54
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

2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane
CID 142256653
N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256631
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide
CID 59087190
[3-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 56716669
(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
CID 59087225
(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
CID 158985276
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137159068
3-(1-benzothiophen-3-yl)-5-propan-2-yl-1H-pyrazole
CID 142092132
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-methyl-1-benzothiophen-2-yl)acetamide
CID 22176888
1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 138808918
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3S)-oxolan-3-yl]piperidine-1-carboxamide
CID 126429602
3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
CID 142256602

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The IUPAC name of N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide (CID 142256642) is N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide is NC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3csc4ccccc34)n[nH]2)CC1.
What is the InChIKey of N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
The InChIKey is VFWLXSRHFNGGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c22-21(23)25-10-19(29)24-11-20(30)28-7-5-13(6-8-28)16-9-17(27-26-16)15-12-31-18-4-2-1-3-14(15)18/h1-4,9,12-13H,5-8,10-11H2,(H,24,29)(H,26,27)(H4,22,23,25).
What are the key properties of N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide?
N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide has a molecular weight of 439.55 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 142256642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).