N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide

C21H23ClN6O2S — CID 89350092

IUPACN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cscn1
InChIInChI=1S/C21H23ClN6O2S/c22-21-25-17-10-15(27-6-8-30-9-7-27)3-4-16(17)19(26-21)28-5-1-2-14(11-28)24-20(29)18-12-31-13-23-18/h3-4,10,12-14H,1-2,5-9,11H2,(H,24,29)
InChIKeyWRHKLVMUZLDTFU-UHFFFAOYSA-N
MW458.98 g/mol
LogP2.98
Rot. Bonds4

About N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide

N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89350092) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID89350092
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC NameN-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cscn1
InChIInChI=1S/C21H23ClN6O2S/c22-21-25-17-10-15(27-6-8-30-9-7-27)3-4-16(17)19(26-21)28-5-1-2-14(11-28)24-20(29)18-12-31-13-23-18/h3-4,10,12-14H,1-2,5-9,11H2,(H,24,29)
InChIKeyWRHKLVMUZLDTFU-UHFFFAOYSA-N
XLogP2.98
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide (CID 89350092) is N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cscn1.
What is the InChIKey of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WRHKLVMUZLDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c22-21-25-17-10-15(27-6-8-30-9-7-27)3-4-16(17)19(26-21)28-5-1-2-14(11-28)24-20(29)18-12-31-13-23-18/h3-4,10,12-14H,1-2,5-9,11H2,(H,24,29).
What are the key properties of N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[1-(2-chloro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.98 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).