[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

C26H32N8O4S — CID 118224271

IUPAC[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCOCC5)nc4nc3N3CCCCC3)n2)C1
InChIInChI=1S/C26H32N8O4S/c35-24(18-5-4-6-21(28-18)34-10-7-17(16-34)27-26(36)37)29-19-15-20-22(30-23(19)32-8-2-1-3-9-32)31-25(39-20)33-11-13-38-14-12-33/h4-6,15,17,27H,1-3,7-14,16H2,(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyDVQZJWGOQAMCHO-KRWDZBQOSA-N
MW552.66 g/mol
LogP3.01
Rot. Bonds6

About [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118224271) has the molecular formula C26H32N8O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
PubChem CID118224271
Molecular FormulaC26H32N8O4S
Molecular Weight552.66 g/mol
Exact Mass552.23
IUPAC Name[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCOCC5)nc4nc3N3CCCCC3)n2)C1
InChIInChI=1S/C26H32N8O4S/c35-24(18-5-4-6-21(28-18)34-10-7-17(16-34)27-26(36)37)29-19-15-20-22(30-23(19)32-8-2-1-3-9-32)31-25(39-20)33-11-13-38-14-12-33/h4-6,15,17,27H,1-3,7-14,16H2,(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyDVQZJWGOQAMCHO-KRWDZBQOSA-N
XLogP3.01
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (CID 118224271) is [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCOCC5)nc4nc3N3CCCCC3)n2)C1.
What is the InChIKey of [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is DVQZJWGOQAMCHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N8O4S/c35-24(18-5-4-6-21(28-18)34-10-7-17(16-34)27-26(36)37)29-19-15-20-22(30-23(19)32-8-2-1-3-9-32)31-25(39-20)33-11-13-38-14-12-33/h4-6,15,17,27H,1-3,7-14,16H2,(H,29,35)(H,36,37)/t17-/m0/s1.
What are the key properties of [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 552.66 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).