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

C25H20FN5O2S2 — CID 90014532

IUPACN-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C25H20FN5O2S2/c26-15-3-1-2-13(8-15)11-27-23(32)14-4-6-17-19(9-14)34-24-21(17)22(28-12-29-24)30-16-5-7-18-20(10-16)35-25(33)31-18/h1-3,5,7-8,10,12,14H,4,6,9,11H2,(H,27,32)(H,31,33)(H,28,29,30)
InChIKeyXNQPVOZVAOHKDA-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.90
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-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 90014532) has the molecular formula C25H20FN5O2S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014532
Molecular FormulaC25H20FN5O2S2
Molecular Weight505.60 g/mol
Exact Mass505.10
IUPAC NameN-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C25H20FN5O2S2/c26-15-3-1-2-13(8-15)11-27-23(32)14-4-6-17-19(9-14)34-24-21(17)22(28-12-29-24)30-16-5-7-18-20(10-16)35-25(33)31-18/h1-3,5,7-8,10,12,14H,4,6,9,11H2,(H,27,32)(H,31,33)(H,28,29,30)
InChIKeyXNQPVOZVAOHKDA-UHFFFAOYSA-N
XLogP4.90
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)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 90014532) is N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCc1cccc(F)c1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-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 XNQPVOZVAOHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S2/c26-15-3-1-2-13(8-15)11-27-23(32)14-4-6-17-19(9-14)34-24-21(17)22(28-12-29-24)30-16-5-7-18-20(10-16)35-25(33)31-18/h1-3,5,7-8,10,12,14H,4,6,9,11H2,(H,27,32)(H,31,33)(H,28,29,30).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-[(3-fluorophenyl)methyl]-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 505.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-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 90014532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).