1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea

C20H26N6O3S — CID 91292471

IUPAC1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
SMILESCCNc1ccc(C(=O)C2CCc3nc(NC(=O)NCCN(C)C)sc3C2=O)cn1
InChIInChI=1S/C20H26N6O3S/c1-4-21-15-8-5-12(11-23-15)16(27)13-6-7-14-18(17(13)28)30-20(24-14)25-19(29)22-9-10-26(2)3/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,21,23)(H2,22,24,25,29)
InChIKeyFJPIMEDHOBYEDJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.28
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea

1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea (PubChem CID 91292471) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
PubChem CID91292471
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
SMILESCCNc1ccc(C(=O)C2CCc3nc(NC(=O)NCCN(C)C)sc3C2=O)cn1
InChIInChI=1S/C20H26N6O3S/c1-4-21-15-8-5-12(11-23-15)16(27)13-6-7-14-18(17(13)28)30-20(24-14)25-19(29)22-9-10-26(2)3/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,21,23)(H2,22,24,25,29)
InChIKeyFJPIMEDHOBYEDJ-UHFFFAOYSA-N
XLogP2.28
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112
1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea
CID 152747453
3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
CID 58256752
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[3-(dimethylamino)propyl]-6-(ethylamino)-N-methylpyridine-3-carboxamide
CID 55226022
N-(cyclopropylmethyl)-6-(ethylamino)-N-methylpyridine-3-carboxamide
CID 62180065
6-(ethylamino)-N-methyl-N-propylpyridine-3-carboxamide
CID 62167941
1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea
CID 87688862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea (CID 91292471) is 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea is CCNc1ccc(C(=O)C2CCc3nc(NC(=O)NCCN(C)C)sc3C2=O)cn1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea?
The InChIKey is FJPIMEDHOBYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-4-21-15-8-5-12(11-23-15)16(27)13-6-7-14-18(17(13)28)30-20(24-14)25-19(29)22-9-10-26(2)3/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,21,23)(H2,22,24,25,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea?
1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea has a molecular weight of 430.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 91292471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).