N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide

C24H31N5O3S — CID 166379646

IUPACN'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
SMILESCC(NC(=O)C(=O)Nc1nc2c(s1)CC(C(C)C)CC2)c1ccc(N2CCCNC2=O)cc1
InChIInChI=1S/C24H31N5O3S/c1-14(2)17-7-10-19-20(13-17)33-23(27-19)28-22(31)21(30)26-15(3)16-5-8-18(9-6-16)29-12-4-11-25-24(29)32/h5-6,8-9,14-15,17H,4,7,10-13H2,1-3H3,(H,25,32)(H,26,30)(H,27,28,31)
InChIKeyALYRDGHUGZNUBN-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.64
Rot. Bonds5

About N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide

N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide (PubChem CID 166379646) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
PubChem CID166379646
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
SMILESCC(NC(=O)C(=O)Nc1nc2c(s1)CC(C(C)C)CC2)c1ccc(N2CCCNC2=O)cc1
InChIInChI=1S/C24H31N5O3S/c1-14(2)17-7-10-19-20(13-17)33-23(27-19)28-22(31)21(30)26-15(3)16-5-8-18(9-6-16)29-12-4-11-25-24(29)32/h5-6,8-9,14-15,17H,4,7,10-13H2,1-3H3,(H,25,32)(H,26,30)(H,27,28,31)
InChIKeyALYRDGHUGZNUBN-UHFFFAOYSA-N
XLogP3.64
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
1-[2-(Dimethylamino)ethyl]-3-[6-(2-ethylphenyl)-1,3-benzothiazol-2-yl]urea
CID 71654679
1-[6-(2-Ethylphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71654755
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 667090
[2-(4-Methylanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1096815
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 71657443
(2,3-Dimethylpiperidin-1-yl)-[2-(4-methylanilino)-1,3-thiazol-4-yl]methanone
CID 71818431
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-benzylphenyl)acetamide
CID 163368421
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide
CID 163368467
cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone
CID 166628086
2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 166631149
(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56597594

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The IUPAC name of N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide (CID 166379646) is N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide.
What is the SMILES notation for N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The canonical SMILES for N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide is CC(NC(=O)C(=O)Nc1nc2c(s1)CC(C(C)C)CC2)c1ccc(N2CCCNC2=O)cc1.
What is the InChIKey of N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The InChIKey is ALYRDGHUGZNUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-14(2)17-7-10-19-20(13-17)33-23(27-19)28-22(31)21(30)26-15(3)16-5-8-18(9-6-16)29-12-4-11-25-24(29)32/h5-6,8-9,14-15,17H,4,7,10-13H2,1-3H3,(H,25,32)(H,26,30)(H,27,28,31).
What are the key properties of N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide has a molecular weight of 469.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethyl]-N-(6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide is sourced from PubChem (CID 166379646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).