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

C25H28N6O3S2 — CID 90015153

IUPAC6-[[7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCOCCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C25H28N6O3S2/c1-34-11-10-30-6-8-31(9-7-30)24(32)15-2-4-17-19(12-15)35-23-21(17)22(26-14-27-23)28-16-3-5-18-20(13-16)36-25(33)29-18/h3,5,13-15H,2,4,6-12H2,1H3,(H,29,33)(H,26,27,28)
InChIKeyDYEPKMNCMGTGBT-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.23
Rot. Bonds6

About 6-[[7-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90015153) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 6-[[7-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90015153
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC Name6-[[7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCOCCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C25H28N6O3S2/c1-34-11-10-30-6-8-31(9-7-30)24(32)15-2-4-17-19(12-15)35-23-21(17)22(26-14-27-23)28-16-3-5-18-20(13-16)36-25(33)29-18/h3,5,13-15H,2,4,6-12H2,1H3,(H,29,33)(H,26,27,28)
InChIKeyDYEPKMNCMGTGBT-UHFFFAOYSA-N
XLogP3.23
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[7-[4-(2-methoxyethyl)piperazine-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. 59
CID 6540009
N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide
CID 162668023
5-(4-methylphenyl)-N-[4-(4-morpholinyl)phenyl]thieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2921859
N-[1-[2-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methoxy]ethyl]pyrrolidin-3-yl]acetamide
CID 89579761
N-isopropyl-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)-1-piperidyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 89579953
6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014401
(RS)-1-({4-[(2-Oxo-2,3-dihydro-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}methyl)-3-propan-2-ylurea
CID 90014407
N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014445
6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014449
N-(3-hydroxypropyl)-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014459
(2RS)-2-Hydroxy-N-({(7RS)-4-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}methyl)propanamide
CID 90014460
(RS)-6-{[7-(Aminomethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]amino}-1,3-benzothiazol-2(3H)-one
CID 90014477

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90015153) is 6-[[7-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is COCCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1.
What is the InChIKey of 6-[[7-[4-(2-methoxyethyl)piperazine-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 DYEPKMNCMGTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-34-11-10-30-6-8-31(9-7-30)24(32)15-2-4-17-19(12-15)35-23-21(17)22(26-14-27-23)28-16-3-5-18-20(13-16)36-25(33)29-18/h3,5,13-15H,2,4,6-12H2,1H3,(H,29,33)(H,26,27,28).
What are the key properties of 6-[[7-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-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 524.67 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[4-(2-methoxyethyl)piperazine-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 90015153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).