(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide

C22H25N8O2S+ — CID 169109136

IUPAC(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide
SMILESC[n+]1ccc(-c2cnc(Nc3cc4c(cn3)ncn4CCNC(=O)[C@@H]3COCCN3)s2)cc1
InChIInChI=1S/C22H24N8O2S/c1-29-6-2-15(3-7-29)19-12-26-22(33-19)28-20-10-18-16(11-25-20)27-14-30(18)8-4-24-21(31)17-13-32-9-5-23-17/h2-3,6-7,10-12,14,17,23H,4-5,8-9,13H2,1H3,(H,24,31)/p+1/t17-/m0/s1
InChIKeyWLUVQEDDPHQUQC-KRWDZBQOSA-O
MW465.56 g/mol
LogP1.23
Rot. Bonds7

About (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide

(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide (PubChem CID 169109136) has the molecular formula C22H25N8O2S+ and a molecular weight of 465.56 g/mol. Its IUPAC name is (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide
PubChem CID169109136
Molecular FormulaC22H25N8O2S+
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Name(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide
SMILESC[n+]1ccc(-c2cnc(Nc3cc4c(cn3)ncn4CCNC(=O)[C@@H]3COCCN3)s2)cc1
InChIInChI=1S/C22H24N8O2S/c1-29-6-2-15(3-7-29)19-12-26-22(33-19)28-20-10-18-16(11-25-20)27-14-30(18)8-4-24-21(31)17-13-32-9-5-23-17/h2-3,6-7,10-12,14,17,23H,4-5,8-9,13H2,1H3,(H,24,31)/p+1/t17-/m0/s1
InChIKeyWLUVQEDDPHQUQC-KRWDZBQOSA-O
XLogP1.23
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide (CID 169109136) is (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide is C[n+]1ccc(-c2cnc(Nc3cc4c(cn3)ncn4CCNC(=O)[C@@H]3COCCN3)s2)cc1.
What is the InChIKey of (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide?
The InChIKey is WLUVQEDDPHQUQC-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H24N8O2S/c1-29-6-2-15(3-7-29)19-12-26-22(33-19)28-20-10-18-16(11-25-20)27-14-30(18)8-4-24-21(31)17-13-32-9-5-23-17/h2-3,6-7,10-12,14,17,23H,4-5,8-9,13H2,1H3,(H,24,31)/p+1/t17-/m0/s1.
What are the key properties of (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide?
(3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[6-[[5-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 169109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).