4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

C14H15N5S2 — CID 47079004

IUPAC4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
SMILESc1csc(N2CCCN(c3ncnc4sccc34)CC2)n1
InChIInChI=1S/C14H15N5S2/c1-4-18(6-7-19(5-1)14-15-3-9-21-14)12-11-2-8-20-13(11)17-10-16-12/h2-3,8-10H,1,4-7H2
InChIKeyQUIZDUXPAJESEZ-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.86
Rot. Bonds2

About 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 47079004) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
PubChem CID47079004
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
SMILESc1csc(N2CCCN(c3ncnc4sccc34)CC2)n1
InChIInChI=1S/C14H15N5S2/c1-4-18(6-7-19(5-1)14-15-3-9-21-14)12-11-2-8-20-13(11)17-10-16-12/h2-3,8-10H,1,4-7H2
InChIKeyQUIZDUXPAJESEZ-UHFFFAOYSA-N
XLogP2.86
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine (CID 47079004) is 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine is c1csc(N2CCCN(c3ncnc4sccc34)CC2)n1.
What is the InChIKey of 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is QUIZDUXPAJESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-4-18(6-7-19(5-1)14-15-3-9-21-14)12-11-2-8-20-13(11)17-10-16-12/h2-3,8-10H,1,4-7H2.
What are the key properties of 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 317.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 47079004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).