N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide

C42H47ClN10O5S3 — CID 123643631

IUPACN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1sccc1C1CN(c2ccc3c(N4CCCC(C(O)c5nccs5)C4)ncnc3c2)CCO1
InChIInChI=1S/C42H47ClN10O5S3/c43-42-47-35-22-29(50-13-16-57-17-14-50)5-8-32(35)39(48-42)53-12-2-4-28(24-53)49-61(55,56)41-33(9-19-60-41)36-25-51(15-18-58-36)30-6-7-31-34(21-30)45-26-46-38(31)52-11-1-3-27(23-52)37(54)40-44-10-20-59-40/h5-10,19-22,26-28,36-37,49,54H,1-4,11-18,23-25H2
InChIKeyDZWZIDXZIZDJMG-UHFFFAOYSA-N
MW903.56 g/mol
LogP6.06
Rot. Bonds10

About N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide

N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide (PubChem CID 123643631) has the molecular formula C42H47ClN10O5S3 and a molecular weight of 903.56 g/mol. Its IUPAC name is N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide
PubChem CID123643631
Molecular FormulaC42H47ClN10O5S3
Molecular Weight903.56 g/mol
Exact Mass902.26
IUPAC NameN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1sccc1C1CN(c2ccc3c(N4CCCC(C(O)c5nccs5)C4)ncnc3c2)CCO1
InChIInChI=1S/C42H47ClN10O5S3/c43-42-47-35-22-29(50-13-16-57-17-14-50)5-8-32(35)39(48-42)53-12-2-4-28(24-53)49-61(55,56)41-33(9-19-60-41)36-25-51(15-18-58-36)30-6-7-31-34(21-30)45-26-46-38(31)52-11-1-3-27(23-52)37(54)40-44-10-20-59-40/h5-10,19-22,26-28,36-37,49,54H,1-4,11-18,23-25H2
InChIKeyDZWZIDXZIZDJMG-UHFFFAOYSA-N
XLogP6.06
TPSA162.27 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide (CID 123643631) is N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide is O=S(=O)(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1sccc1C1CN(c2ccc3c(N4CCCC(C(O)c5nccs5)C4)ncnc3c2)CCO1.
What is the InChIKey of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide?
The InChIKey is DZWZIDXZIZDJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN10O5S3/c43-42-47-35-22-29(50-13-16-57-17-14-50)5-8-32(35)39(48-42)53-12-2-4-28(24-53)49-61(55,56)41-33(9-19-60-41)36-25-51(15-18-58-36)30-6-7-31-34(21-30)45-26-46-38(31)52-11-1-3-27(23-52)37(54)40-44-10-20-59-40/h5-10,19-22,26-28,36-37,49,54H,1-4,11-18,23-25H2.
What are the key properties of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide?
N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide has a molecular weight of 903.56 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-3-[4-[4-[3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 123643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).