N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H28N6O3S2 — CID 118108317

IUPACN-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCN1CCOCC1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C25H28N6O3S2/c1-30(6-7-31-8-10-34-11-9-31)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)
InChIKeyPOTWKBSEXXXITA-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.23
Rot. Bonds6

About N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118108317) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118108317
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC NameN-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCN1CCOCC1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C25H28N6O3S2/c1-30(6-7-31-8-10-34-11-9-31)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)
InChIKeyPOTWKBSEXXXITA-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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118108317) is N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CCN1CCOCC1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is POTWKBSEXXXITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-30(6-7-31-8-10-34-11-9-31)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 N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide 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 N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118108317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).