N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide

C22H34N3O6PS — CID 88964302

IUPACN-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide
SMILESCCOP(=O)(CC1CSC(NC(=O)c2cc(OC(C)C)cc(O[C@@H]3CCNC3)c2)=N1)OCC
InChIInChI=1S/C22H34N3O6PS/c1-5-28-32(27,29-6-2)13-17-14-33-22(24-17)25-21(26)16-9-19(30-15(3)4)11-20(10-16)31-18-7-8-23-12-18/h9-11,15,17-18,23H,5-8,12-14H2,1-4H3,(H,24,25,26)/t17?,18-/m1/s1
InChIKeyIAMJOCMTKGPHLU-QRWMCTBCSA-N
MW499.57 g/mol
LogP3.68
Rot. Bonds11

About N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide

N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 88964302) has the molecular formula C22H34N3O6PS and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide
PubChem CID88964302
Molecular FormulaC22H34N3O6PS
Molecular Weight499.57 g/mol
Exact Mass499.19
IUPAC NameN-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide
SMILESCCOP(=O)(CC1CSC(NC(=O)c2cc(OC(C)C)cc(O[C@@H]3CCNC3)c2)=N1)OCC
InChIInChI=1S/C22H34N3O6PS/c1-5-28-32(27,29-6-2)13-17-14-33-22(24-17)25-21(26)16-9-19(30-15(3)4)11-20(10-16)31-18-7-8-23-12-18/h9-11,15,17-18,23H,5-8,12-14H2,1-4H3,(H,24,25,26)/t17?,18-/m1/s1
InChIKeyIAMJOCMTKGPHLU-QRWMCTBCSA-N
XLogP3.68
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide (CID 88964302) is N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide is CCOP(=O)(CC1CSC(NC(=O)c2cc(OC(C)C)cc(O[C@@H]3CCNC3)c2)=N1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide?
The InChIKey is IAMJOCMTKGPHLU-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H34N3O6PS/c1-5-28-32(27,29-6-2)13-17-14-33-22(24-17)25-21(26)16-9-19(30-15(3)4)11-20(10-16)31-18-7-8-23-12-18/h9-11,15,17-18,23H,5-8,12-14H2,1-4H3,(H,24,25,26)/t17?,18-/m1/s1.
What are the key properties of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide?
N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 499.57 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-[(3R)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 88964302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).