6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C24H26N6O2S2 — CID 90014549

IUPAC6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H26N6O2S2/c1-2-29-7-9-30(10-8-29)23(31)14-3-5-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-4-6-17-19(12-15)34-24(32)28-17/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,28,32)(H,25,26,27)
InChIKeyJQSITIZHLOONRE-UHFFFAOYSA-N
MW494.65 g/mol
LogP3.61
Rot. Bonds4

About 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014549) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014549
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H26N6O2S2/c1-2-29-7-9-30(10-8-29)23(31)14-3-5-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-4-6-17-19(12-15)34-24(32)28-17/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,28,32)(H,25,26,27)
InChIKeyJQSITIZHLOONRE-UHFFFAOYSA-N
XLogP3.61
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 60
CID 6540010
Thienopyrimidine deriv. 53
CID 6540008
2-[4-(7-Methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16618023
N-{2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]phenyl}propanamide
CID 1050686
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 2489283
N-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]butanamide
CID 2946517
N-cyclohexyl-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151113
5-Methyl-N-[4-(propan-2-YL)phenyl]-4-(4-propylpiperazin-1-YL)thieno[2,3-D]pyrimidine-6-carboxamide
CID 16027958
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 24979113

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014549) is 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1.
What is the InChIKey of 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is JQSITIZHLOONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-2-29-7-9-30(10-8-29)23(31)14-3-5-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-4-6-17-19(12-15)34-24(32)28-17/h4,6,12-14H,2-3,5,7-11H2,1H3,(H,28,32)(H,25,26,27).
What are the key properties of 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 494.65 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).