3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide

C35H47N6O5S+ — CID 91534187

IUPAC3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2cnc(NC(=O)[N+]3(C(C)C)C=C(CN4CCC(O)CC4)c4ccccc43)s2)c(COC)c1
InChIInChI=1S/C35H46N6O5S/c1-6-26(7-2)37-33(43)38-27-12-13-31(24(18-27)22-45-5)46-32-19-36-34(47-32)39-35(44)41(23(3)4)21-25(29-10-8-9-11-30(29)41)20-40-16-14-28(42)15-17-40/h8-13,18-19,21,23,26,28,42H,6-7,14-17,20,22H2,1-5H3,(H2-,36,37,38,39,43,44)/p+1
InChIKeyOGCDKSYKXKEVJT-UHFFFAOYSA-O
MW663.87 g/mol
LogP7.15
Rot. Bonds12

About 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide

3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide (PubChem CID 91534187) has the molecular formula C35H47N6O5S+ and a molecular weight of 663.87 g/mol. Its IUPAC name is 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide
PubChem CID91534187
Molecular FormulaC35H47N6O5S+
Molecular Weight663.87 g/mol
Exact Mass663.33
IUPAC Name3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2cnc(NC(=O)[N+]3(C(C)C)C=C(CN4CCC(O)CC4)c4ccccc43)s2)c(COC)c1
InChIInChI=1S/C35H46N6O5S/c1-6-26(7-2)37-33(43)38-27-12-13-31(24(18-27)22-45-5)46-32-19-36-34(47-32)39-35(44)41(23(3)4)21-25(29-10-8-9-11-30(29)41)20-40-16-14-28(42)15-17-40/h8-13,18-19,21,23,26,28,42H,6-7,14-17,20,22H2,1-5H3,(H2-,36,37,38,39,43,44)/p+1
InChIKeyOGCDKSYKXKEVJT-UHFFFAOYSA-O
XLogP7.15
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide?
The IUPAC name of 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide (CID 91534187) is 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide.
What is the SMILES notation for 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide?
The canonical SMILES for 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide is CCC(CC)NC(=O)Nc1ccc(Oc2cnc(NC(=O)[N+]3(C(C)C)C=C(CN4CCC(O)CC4)c4ccccc43)s2)c(COC)c1.
What is the InChIKey of 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide?
The InChIKey is OGCDKSYKXKEVJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N6O5S/c1-6-26(7-2)37-33(43)38-27-12-13-31(24(18-27)22-45-5)46-32-19-36-34(47-32)39-35(44)41(23(3)4)21-25(29-10-8-9-11-30(29)41)20-40-16-14-28(42)15-17-40/h8-13,18-19,21,23,26,28,42H,6-7,14-17,20,22H2,1-5H3,(H2-,36,37,38,39,43,44)/p+1.
What are the key properties of 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide?
3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide has a molecular weight of 663.87 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxypiperidin-1-yl)methyl]-N-[5-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]-1-propan-2-ylindol-1-ium-1-carboxamide is sourced from PubChem (CID 91534187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).