2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole

C17H21N7S — CID 164632450

IUPAC2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESC[C@@H](c1nccs1)N1CCN(c2ncnc3c2ncn3C2CC2)CC1
InChIInChI=1S/C17H21N7S/c1-12(17-18-4-9-25-17)22-5-7-23(8-6-22)15-14-16(20-10-19-15)24(11-21-14)13-2-3-13/h4,9-13H,2-3,5-8H2,1H3/t12-/m0/s1
InChIKeyIELLYJTXKSAPND-LBPRGKRZSA-N
MW355.47 g/mol
LogP2.50
Rot. Bonds4

About 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole

2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 164632450) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID164632450
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC Name2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESC[C@@H](c1nccs1)N1CCN(c2ncnc3c2ncn3C2CC2)CC1
InChIInChI=1S/C17H21N7S/c1-12(17-18-4-9-25-17)22-5-7-23(8-6-22)15-14-16(20-10-19-15)24(11-21-14)13-2-3-13/h4,9-13H,2-3,5-8H2,1H3/t12-/m0/s1
InChIKeyIELLYJTXKSAPND-LBPRGKRZSA-N
XLogP2.50
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 164632450) is 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole is C[C@@H](c1nccs1)N1CCN(c2ncnc3c2ncn3C2CC2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is IELLYJTXKSAPND-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7S/c1-12(17-18-4-9-25-17)22-5-7-23(8-6-22)15-14-16(20-10-19-15)24(11-21-14)13-2-3-13/h4,9-13H,2-3,5-8H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 355.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 164632450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).