4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide

C24H28N6O2S — CID 163851251

IUPAC4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(CCCC(=O)NC2COC2)C4)ccc1N
InChIInChI=1S/C24H28N6O2S/c25-10-15-9-16(5-7-19(15)26)30-23-22-18-6-4-14(8-20(18)33-24(22)28-13-27-23)2-1-3-21(31)29-17-11-32-12-17/h5,7,9-10,13-14,17,25H,1-4,6,8,11-12,26H2,(H,29,31)(H,27,28,30)/b25-10+
InChIKeyOUOAQPCTTIQMBM-KIBLKLHPSA-N
MW464.60 g/mol
LogP3.80
Rot. Bonds8

About 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide

4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide (PubChem CID 163851251) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide.

Molecular Properties

Compound Name4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
PubChem CID163851251
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(CCCC(=O)NC2COC2)C4)ccc1N
InChIInChI=1S/C24H28N6O2S/c25-10-15-9-16(5-7-19(15)26)30-23-22-18-6-4-14(8-20(18)33-24(22)28-13-27-23)2-1-3-21(31)29-17-11-32-12-17/h5,7,9-10,13-14,17,25H,1-4,6,8,11-12,26H2,(H,29,31)(H,27,28,30)/b25-10+
InChIKeyOUOAQPCTTIQMBM-KIBLKLHPSA-N
XLogP3.80
TPSA126.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide with MolForge

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Related Compounds

4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid
CID 152954381
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810
2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 123459510
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
4-[[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]butan-2-one
CID 123988050
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144771456
[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 144847525
7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
CID 158077943
ethyl 2-[4-(3,4-dimethylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]acetate
CID 123356530
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845
2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane
CID 144675949
3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide?
The IUPAC name of 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide (CID 163851251) is 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide.
What is the SMILES notation for 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide?
The canonical SMILES for 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(CCCC(=O)NC2COC2)C4)ccc1N.
What is the InChIKey of 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide?
The InChIKey is OUOAQPCTTIQMBM-KIBLKLHPSA-N. The full InChI is InChI=1S/C24H28N6O2S/c25-10-15-9-16(5-7-19(15)26)30-23-22-18-6-4-14(8-20(18)33-24(22)28-13-27-23)2-1-3-21(31)29-17-11-32-12-17/h5,7,9-10,13-14,17,25H,1-4,6,8,11-12,26H2,(H,29,31)(H,27,28,30)/b25-10+.
What are the key properties of 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide?
4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide has a molecular weight of 464.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide is sourced from PubChem (CID 163851251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).