N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine

C21H17N5OS — CID 46883087

IUPACN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C21H17N5OS/c1-2-4-18-16(3-1)26-21(27-18)25-15-7-5-14(6-8-15)9-11-22-20-19-17(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,25,26)(H,22,23,24)
InChIKeySTXFSYACLJLVGM-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.23
Rot. Bonds6

About N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine

N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 46883087) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID46883087
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC NameN-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C21H17N5OS/c1-2-4-18-16(3-1)26-21(27-18)25-15-7-5-14(6-8-15)9-11-22-20-19-17(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,25,26)(H,22,23,24)
InChIKeySTXFSYACLJLVGM-UHFFFAOYSA-N
XLogP5.23
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine (CID 46883087) is N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine is c1ccc2oc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1.
What is the InChIKey of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is STXFSYACLJLVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-2-4-18-16(3-1)26-21(27-18)25-15-7-5-14(6-8-15)9-11-22-20-19-17(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,25,26)(H,22,23,24).
What are the key properties of N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine?
N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 387.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46883087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).