3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C28H35N5O3S — CID 71472588

IUPAC3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(OCCN3CCN(C4CC4)CC3)cc2)cs1
InChIInChI=1S/C28H35N5O3S/c1-19(2)36-26-10-5-21(27(29)34)17-24(26)30-28-31-25(18-37-28)20-3-8-23(9-4-20)35-16-15-32-11-13-33(14-12-32)22-6-7-22/h3-5,8-10,17-19,22H,6-7,11-16H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyDGHFYVVYBGQZRW-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.60
Rot. Bonds11

About 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 71472588) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID71472588
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(OCCN3CCN(C4CC4)CC3)cc2)cs1
InChIInChI=1S/C28H35N5O3S/c1-19(2)36-26-10-5-21(27(29)34)17-24(26)30-28-31-25(18-37-28)20-3-8-23(9-4-20)35-16-15-32-11-13-33(14-12-32)22-6-7-22/h3-5,8-10,17-19,22H,6-7,11-16H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyDGHFYVVYBGQZRW-UHFFFAOYSA-N
XLogP4.60
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 71472588) is 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(OCCN3CCN(C4CC4)CC3)cc2)cs1.
What is the InChIKey of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is DGHFYVVYBGQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19(2)36-26-10-5-21(27(29)34)17-24(26)30-28-31-25(18-37-28)20-3-8-23(9-4-20)35-16-15-32-11-13-33(14-12-32)22-6-7-22/h3-5,8-10,17-19,22H,6-7,11-16H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 521.69 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).