1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea

C24H33N7OS — CID 142682011

IUPAC1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea
SMILESCC(C)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccccc4)nc3s2)CC1
InChIInChI=1S/C24H33N7OS/c1-18(2)31-16-14-30(15-17-31)13-7-12-25-23(32)28-24-26-20-10-11-21(27-22(20)33-24)29(3)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3,(H2,25,26,28,32)
InChIKeyRXCXTGHIBVATQR-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.00
Rot. Bonds8

About 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea

1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 142682011) has the molecular formula C24H33N7OS and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea
PubChem CID142682011
Molecular FormulaC24H33N7OS
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC Name1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea
SMILESCC(C)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccccc4)nc3s2)CC1
InChIInChI=1S/C24H33N7OS/c1-18(2)31-16-14-30(15-17-31)13-7-12-25-23(32)28-24-26-20-10-11-21(27-22(20)33-24)29(3)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3,(H2,25,26,28,32)
InChIKeyRXCXTGHIBVATQR-UHFFFAOYSA-N
XLogP4.00
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea (CID 142682011) is 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea is CC(C)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccccc4)nc3s2)CC1.
What is the InChIKey of 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is RXCXTGHIBVATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7OS/c1-18(2)31-16-14-30(15-17-31)13-7-12-25-23(32)28-24-26-20-10-11-21(27-22(20)33-24)29(3)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3,(H2,25,26,28,32).
What are the key properties of 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea?
1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 467.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 142682011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).