N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H32N8O4S — CID 135200199

IUPACN-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2ccsc2cc1-c1nn(CC(=O)N2CCC(N3CCOCC3)CC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C30H32N8O4S/c1-41-25-15-20-5-14-43-26(20)16-22(25)28-24(33-30(40)23-17-32-38-7-2-6-31-29(23)38)18-37(34-28)19-27(39)36-8-3-21(4-9-36)35-10-12-42-13-11-35/h2,5-7,14-18,21H,3-4,8-13,19H2,1H3,(H,33,40)
InChIKeyQCHSYJNVIQUJIK-UHFFFAOYSA-N
MW600.71 g/mol
LogP3.39
Rot. Bonds7

About N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200199) has the molecular formula C30H32N8O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200199
Molecular FormulaC30H32N8O4S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC NameN-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2ccsc2cc1-c1nn(CC(=O)N2CCC(N3CCOCC3)CC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C30H32N8O4S/c1-41-25-15-20-5-14-43-26(20)16-22(25)28-24(33-30(40)23-17-32-38-7-2-6-31-29(23)38)18-37(34-28)19-27(39)36-8-3-21(4-9-36)35-10-12-42-13-11-35/h2,5-7,14-18,21H,3-4,8-13,19H2,1H3,(H,33,40)
InChIKeyQCHSYJNVIQUJIK-UHFFFAOYSA-N
XLogP3.39
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200199) is N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc2ccsc2cc1-c1nn(CC(=O)N2CCC(N3CCOCC3)CC2)cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QCHSYJNVIQUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4S/c1-41-25-15-20-5-14-43-26(20)16-22(25)28-24(33-30(40)23-17-32-38-7-2-6-31-29(23)38)18-37(34-28)19-27(39)36-8-3-21(4-9-36)35-10-12-42-13-11-35/h2,5-7,14-18,21H,3-4,8-13,19H2,1H3,(H,33,40).
What are the key properties of N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methoxy-1-benzothiophen-6-yl)-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).