[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

C26H29N5O3S — CID 10206739

IUPAC[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O3S/c27-25-24(23(32)17-5-10-21-22(15-17)34-16-33-21)35-26(29-25)28-18-6-8-20(9-7-18)31-13-11-30(12-14-31)19-3-1-2-4-19/h5-10,15,19H,1-4,11-14,16,27H2,(H,28,29)
InChIKeyHVRXPPYRRYVKTN-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.49
Rot. Bonds6

About [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 10206739) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID10206739
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O3S/c27-25-24(23(32)17-5-10-21-22(15-17)34-16-33-21)35-26(29-25)28-18-6-8-20(9-7-18)31-13-11-30(12-14-31)19-3-1-2-4-19/h5-10,15,19H,1-4,11-14,16,27H2,(H,28,29)
InChIKeyHVRXPPYRRYVKTN-UHFFFAOYSA-N
XLogP4.49
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (CID 10206739) is [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is HVRXPPYRRYVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c27-25-24(23(32)17-5-10-21-22(15-17)34-16-33-21)35-26(29-25)28-18-6-8-20(9-7-18)31-13-11-30(12-14-31)19-3-1-2-4-19/h5-10,15,19H,1-4,11-14,16,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 491.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 10206739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).